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1 online resource
  • 1. Introduction 2. Multitarget-Directed Antioxidants as Therapeutic Agents: Putting the Focus on the Oxidative Stress 3. Towards Gaseous Mediator Hybrid Drugs 4. Designed Hybrid Compounds for Tropical Parasitic Diseases 5. Dual-Acting Compounds Acting as Receptor Ligands and Enzyme Inhibitors 6. Multitarget Anti-Alzheimer Hybrid Compounds: Do They Work In Vivo? 7. Anticancer Hybrids 8. Molecular Hybridization: An Emerging Tool for the Design of Novel Therapeutics for Alzheimer's Disease 9. Computational Methods in Multitarget Drug Discovery 10. Medicinal Chemistry of Hybrids for Neurodegenerative Diseases 11. Photoresponsive Hybrid Compounds.
  • (source: Nielsen Book Data)9780081010112 20170515
Design of Hybrid Molecules for Drug Development reviews the principles, advantages, and limitations involved with designing these groundbreaking compounds. Beginning with an introduction to hybrid molecule design and background as to their need, the book goes on to explore a range of important hybrids, with hybrids containing natural products, molecules containing NO- and H2S-donors, dual-acting compounds acting as receptor ligands and enzyme inhibitors, and the design of photoresponsive drugs all discussed. Drawing on practical case studies, the hybridization of molecules for development as treatments for a number of key diseases is then outlined, including the design of hybrids for Alzheimer's, cancer, and malaria. With its cutting-edge reviews of breaking developments in this exciting field, the book offers a novel approach for all those working in the design, development, and administration of drugs for a range of debilitating disorders.
(source: Nielsen Book Data)9780081010112 20170515
1 online resource (980 pages) : illustrations.
  • Fundamental concepts and design methodologies
  • Technologies and applications
  • Organizational implications and critical issues
  • Emerging trends.
Advancements in cancer diagnosis and treatment have extended the lives of many patients facing numerous types of cancer over the years. Research on best practices, new drug development, early identification, and treatment continues to advance with the ultimate goal of uncovering a cure for cancer in all its forms. Oncology: Breakthroughs in Research and Practice features international perspectives on cancer identification, treatment, and management methodologies in addition to patient considerations and outlooks for the future. This collection of emerging research provides valuable insight for researchers, graduate-level students, and professionals in the medical field.
(source: Nielsen Book Data)9781522505495 20161213
1 online resource
  • Entry to the Nanopharmacy Revolution. History: Potential, Challenges, and Future Development in Nanopharmaceutical Research and Industry / Albertina Ariën, Paul Stoffels
  • Nanoscale Drugs: A Key to Revolutionary Progress in Pharmacy and Healthcare / Simon Sebastian Raesch, Marina Poettler, Christoph Alexiou, Claus-Michael Lehr
  • The Emergence of Nanopharmacy: From Biology to Nanotechnology and Drug Molecules to Nanodrugs / Marilena Hadjidemetriou, Zahraa Al-Ahmady, Mariarosa Mazza, Kostas Kostarelos
  • Understanding and Characterizing Functional Properties of Nanoparticles / Ester Polo, Valentina Castagnola, Kenneth A Dawson
  • Omics-Based Nanopharmacy: Powerful Tools Toward Precision Medicine / Daniel Rosenblum, Dan Peer
  • Fundamentals of Nanotechnology in Pharmacy. Nanostructures in Drug Delivery / Salma Nabil Tammam, Alf Lamprecht
  • Characterization Methods: Physical and Chemical Characterization Techniques / Sven Even F Borgos
  • Nanoparticle Characterization Methods: Applications of Synchrotron and Neutron Radiation / Martha Brennich, Marité Cardenas, Hiram Castillo-Michel, Marine Cotte, V Trevor Forsyth, Michael Haertlein, Simon A J Kimber, Geraldine Le Duc, Edward P Mitchell, Adam Round, Murielle Salome, Michael Sztucki
  • Overview of Techniques and Description of Established Processes / Jan Henrik Finke, Michael Juhnke, Arno Kwade, Heike Bunjes
  • Nanopharmacy: Exploratory Methods for Polymeric Materials / Kuldeep Bansal, Luana Sasso, Hiteshri Makwana, Sahar Awwad, Steve Brocchini, Cameron Alexander
  • Overview and Presentation of Exploratory Methods for Manufacturing Nanoparticles/"Inorganic Materials" / Xavier Le Guevel
  • Scale-Up and cGMP Manufacturing of Nanodrug Delivery Systems for Clinical Investigations / Mostafa Nakach, Jean-René Authelin
  • Occupational Safety and Health / Thomas H Brock
  • Development of Nanopharmaceuticals. Micro- and Nano-Tools in Drug Discovery / Andreas Dietzel, Monika Leester-Schädel, Stephan Reichl
  • Computational Predictive Models for Nanomedicine / Marco Siccardi, Alessandro Schipani, Andrew Owen
  • Drug Targeting in Nanomedicine and Nanopharmacy: A Systems Approach / Jingwei Shao, Lisa McConnachie, Rodney JY Ho
  • Nanoparticle Toxicity: General Overview and Insights Into Immunological Compatibility / Marina A Dobrovolskaia
  • An Overview of Nanoparticle Biocompatibility for Their Use in Nanomedicine / Matthew SP Boyles, Leagh G Powell, Ali Kermanizadeh, Helinor J Johnston, Barbara Rothen-Rutishauser, Vicki Stone, Martin JD Clift
  • Translation to the Clinic: Preclinical and Clinical Pharmacology Studies of Nanoparticles
  • The Translational Challenge / Rachel Tyson, Leah Osae, Andrew J Madden, Andrew T Lucas, William C Zamboni
  • Regulatory Issues in Nanomedicines / Marisa Papaluca, Falk Ehmann, Ruben Pita, Dolores Hernan
  • Social Studies of Nanopharmaceutical Research / Michael Schillmeier
  • Pharmaceutical Applications of Nanomaterials. Nanoparticles for Imaging and Imaging Nanoparticles: State of the Art and Current Prospects / Thomas Maldiney, Nathalie Mignet
  • Nanoparticle-Based Physical Methods for Medical Treatments / Christine Ménager
  • Nanodrugs in Medicine and Healthcare: Oral Delivery / Alejandro Sosnik
  • Steroidal Nanodrugs Based on Pegylated Nanoliposomes Remote Loaded with Amphipathic Weak Acids Steroid Prodrugs as Anti-Inflammatory Agents / Keren Turjeman, Yechezkel Barenholz
  • Nanodrugs in Medicine and Healthcare: Pulmonary, Nasal and Ophthalmic Routes, and Vaccination / Christel C Müller-Goymann, Mukta Paranjpe
  • Neurodegenerative Diseases
  • Alzheimer's Disease / Maria Gregori, Francesca Re
  • The Nanopharmaceutical Market. A Practical Guide to Translating Nanomedical Products / Raj Bawa
  • Development and Commercialization of Nanocarrier-Based Drug Products / Marianne Ashford
  • Future Outlook of Nanopharmacy: Challenges and Opportunities / Dan Peer, Jean Cornier, Marcel Van de Voorde.
With its focus on concrete methods and recent advances in applying nanotechnology to develop new drug therapies and medical diagnostics, this book provides an overall picture of the field, from the fundamentals of nanopharmacy with the characterisation and manufacturing methods to the role of nanoparticles and substances. Actual examples of utilization include drug development issues, translation to the clinic, market prospects, and industrial commercialization aspects. The applications described are taken from cancer treatment as well as other major therapeutic areas, such as infectious diseases and dermatology. An in-depth discussion on safety, regulatory, and societal aspects rounds off the book. Written by a top team of editors and authors composed of the leading experts in Europe and the USA who have pioneered the field of nanopharmacy!.
(source: Nielsen Book Data)9783527800674 20170313
1 online resource
  • Preface XIII List of Contributors XVII Part I HDAC Inhibitor Anticancer Drug Discovery 1 1 From DMSO to the Anticancer Compound SAHA, an Unusual Intellectual Pathway for Drug Design 3Ronald Breslow 1.1 Introduction 3 1.2 The Discovery of SAHA (vorinostat) 4 1.3 Clinical Trials 7 1.4 Follow-On Research - Selective HDAC Inhibitors 8 1.5 Conclusion 9 References 9 2 Romidepsin and the Zinc-Binding Thiol Family of Natural Product HDAC Inhibitors 13A. Ganesan 2.1 Histone Deacetylases as a Therapeutic Target 13 2.2 The Discovery and Development of Romidepsin 15 2.3 The Zinc-BindingThiol Family of Natural Product HDAC Inhibitors 18 2.4 Synthetic Analogues of the Zinc-BindingThiol Natural Products 21 2.5 Summary 23 References 24 3 The Discovery and Development of Belinostat 31Paul W. Finn, Einars Loza and Elisabeth Carstensen 3.1 Introduction 31 3.2 Discovery of Belinostat 32 3.2.1 Design Strategy 32 3.2.2 Medicinal Chemistry and SAR 34 3.3 Belinostat Biological Profiling 41 3.3.1 Mode of Action and HDAC Isoform Selectivity 41 3.3.2 Antiproliferative and Antitumor Activity 42 3.4 Formulation Development 44 3.5 Clinical Development 45 3.5.1 Clinical Studies Leading to Approval and Other Clinical Investigations 45 3.5.2 Pharmacokinetics 49 3.5.3 Safety and Tolerability 51 3.6 Conclusions 52 References 53 4 Discovery and Development of Farydak (NVP-LBH589, Panobinostat) as an Anticancer Drug 59Peter Atadja and Lawrence Perez 4.1 Target Identification: From p21Waf1 Induction to HDAC Inhibition 59 4.2 Program Flowchart Assays for Drug Discovery 61 4.3 Hit-To-Lead Campaign: Trichostatin A to LAK974 63 4.4 Lead Optimization: LAK974 to LAQ824 64 4.5 Profiling LAQ824 for Cancer Therapy 66 4.6 Preclinical Development of LAQ824 70 4.7 LAQ824 Follow-Up 72 4.8 Discovery of LBH589 73 4.9 Safety Profile for LBH589 74 4.10 Pan-HDAC Inhibition by LBH589 76 4.11 Cancer Cell-Specific Cytotoxicity of LBH589 76 4.11.1 Toxicity and Safety Studies with LBH589 78 4.11.2 Early Clinical Activity of LBH589 in CTCL 78 4.11.3 Large-Scale Cell Line Profiling to Discover Lineage-Specific LBH589-Sensitive Cancer Indications 79 4.11.4 Clinical Profiling ofHemeMalignancies for LBH589Activity 80 4.11.5 Phase II Study of Oral Panobinostat in Hodgkin Lymphoma 81 4.11.6 Phase IB Clinical Studies in MultipleMyeloma 82 4.11.7 Phase III Registration Study inRelapsed orRefractoryMyeloma 82 4.11.8 Conclusion and Future Perspective 83 References 85 5 Discovery and Development of HDAC Subtype Selective Inhibitor Chidamide: Potential Immunomodulatory Activity Against Cancers 89Xian-Ping Lu, Zhi-Qiang Ning, Zhi-Bin Li, De-Si Pan, Song Shan, Xia Guo, Hai-Xiang Cao, Jin-Di Yu and Qian-Jiao Yang 5.1 Introduction 89 5.1.1 Epigenetics and Cancer 89 5.1.2 Epigenetic Drugs 90 5.2 Discovery of Chidamide 93 5.2.1 Identification of Chemical Scaffold 93 5.2.2 Design and ScreeningNewSelective BenzamideHDACInhibitors 93 5.2.3 Molecular Docking of Chidamide with HDAC2 95 5.3 Molecular Mechanisms of Chidamide 97 5.3.1 Selectivity 97 5.3.2 Induction of Cell Cycle Arrest, Apoptosis and Differentiation of Tumour Cells 98 5.3.3 Reversal of Epithelial toMesenchymal Transition 99 5.3.4 Stimulation of Innate andAntigen-SpecificAntitumour Immunity 99 5.3.5 Multiplicity of Anticancer Mechanisms by Chidamide 100 5.4 Animal Studies 101 5.5 Clinical Development 101 5.5.1 Pharmacokinetics and Pharmacodynamics 101 5.5.2 Unmet Medical Needs for PeripheralT-Cell Lymphoma (PTCL) 102 5.5.3 Efficacy Assessment of Chidamide in PTCL Patients 103 5.5.4 Safety Profile 105 5.6 Future Perspective 106 References 108 Part II Steroidal CYP17 Inhibitor Anticancer Drug Discovery 115 6 Abiraterone Acetate (Zytiga): AnInhibitor of CYP17 as a Therapeutic for Castration-Resistant Prostate Cancer 117Gabriel M. Belfort, Boyd L. Harrisonand Gabriel Martinez Botella 6.1 Introduction 117 6.2 Discovery and Structure-Activity Relationships (SAR) 119 6.3 Preclinical Characterisation of Abiraterone and Abiraterone Acetate 126 6.3.1 Pharmacology 126 6.3.2 Pharmacokinetics 127 6.3.3 Toxicology 128 6.4 Physical Characterisation 129 6.5 Clinical Studies 129 6.6 Conclusion 132 References 133 Part III Anti-Infective Drug Discoveries 137 7 Discovery of Delamanid for the Treatment of Multidrug-Resistant Pulmonary Tuberculosis 139Hidetsugu Tsubouchi, Hirofumi Sasaki, Hiroshi Ishikawa and Makoto Matsumoto 7.1 Introduction 139 7.2 Synthesis Strategy 140 7.3 Synthesis Route 142 7.4 Screening Evaluations 145 7.4.1 Screening Procedure 145 7.4.2 Screening Results 146 7.4.3 Selection of a Compound Candidate for Preclinical Tests 151 7.5 Preclinical Data of Delamanid 151 7.5.1 Antituberculosis Activity 151 7.5.2 Mechanism of Action 153 7.5.3 Pharmacokinetics 153 7.5.4 Genotoxicity and Carcinogenicity 154 7.5.5 Preclinical Therapeutic Efficacy 154 7.6 Clinical Data of Delamanid 155 7.6.1 Clinical Pharmacokinetics 155 7.6.2 Drug-Drug Interactions 156 7.6.3 Cardiovascular Safety 156 7.6.4 Clinical Therapeutic Efficacy 156 7.6.5 Other Clinical Trials 157 7.7 Future Priorities and Conclusion 158 References 159 8 Sofosbuvir: The Discovery of a Curative Therapy for the Treatment of Hepatitis C Virus 163Michael J. Sofia 8.1 Introduction 163 8.2 Discussion 165 8.2.1 Target Rationale: HCVNS5BRNA-Dependent RNA Polymerase 165 8.2.2 Rationale andDesign of a Liver Targeted Nucleotide Prodrug 168 8.2.3 Prodrug Optimization and Preclinical Evaluation 171 8.2.4 Prodrug Metabolism 175 8.2.5 Clinical Proof of Concept of a Liver Targeted Nucleotide Prodrug 176 8.2.6 The Single Diastereomer: Sofosbuvir 176 8.2.7 Sofosbuvir Preclinical Profile 177 8.2.8 Sofosbuvir Clinical Studies 179 8.2.9 Viral Resistance 182 8.3 Conclusion 183 References 184 Part IV Central Nervous System (CNS) Drug Discovery 189 9 The Discovery of the Antidepressant Vortioxetine and the Research that Uncovered Its Potential to Treat the Cognitive Dysfunction Associated with Depression 191Benny Bang-Andersen, Christina Kurre Olsen and Connie Sanchez 9.1 Introduction 191 9.2 The Discovery of Vortioxetine 192 9.3 Clinical Development of Vortioxetine for theTreatment ofMDD 200 9.4 UncoveringVortioxetine's Potential toTreat Cognitive Dysfunction in Patients with MDD 201 9.4.1 Early Preclinical Evidence that Differentiated Vortioxetine from Other Antidepressants 201 9.4.2 Vortioxetine's Primary Targets and Their Putative Impact on Cognitive Function - Early Preclinical Data 202 9.4.3 Hypothesis-Generating Clinical Study of Vortioxetine's Effects on Cognitive Symptoms in Elderly Patients with MDD 203 9.4.4 Substantiation of a Mechanistic Rationale for the Procognitive Effects of Vortioxetine in Preclinical Models and Its Differentiation from SSRIs and SNRIs 204 9.4.5 Confirmation of the Cognitive Benefits of Vortioxetine in Two Large Placebo-Controlled Studies in Adults with MDD 205 9.4.6 Additional Translational Evidence of the Effect of Vortioxetine on Brain Activity During Cognitive Performance 208 9.5 Conclusion 208 References 210 Part V Antiulcer Drug Discovery 215 10 Discovery of Vonoprazan Fumarate (TAK-438) as a Novel, Potent and Long-Lasting Potassium-Competitive Acid Blocker 217Haruyuki Nishida 10.1 Introduction 217 10.2 Limitations of PPIs and the Possibility of P-CABs 218 10.3 Exploration of Seed Compounds 220 10.4 Lead Generation from HTS Hit Compound 1 220 10.5 Analysis of SAR and Structure-Toxicity Relationship for Lead Optimization 223 10.6 Selection of Vonoprazan Fumarate (TAK-438) as a Candidate Compound 224 10.7 Preclinical Study of TAK-438 226 10.8 Clinical Study of TAK-438 228 10.9 Discussion 229 10.10 Conclusion 230 References 232 Part VI Cross-Therapeutic Drug Discovery (Respiratory Diseases/Anticancer) 235 11 Discovery and Development of Nintedanib: A Novel Antiangiogenic and Antifibrotic Agent 237Gerald J. Roth, Rudolf Binder, Florian Colbatzky, Claudia Dallinger, Rozsa Schlenker-Herceg, Frank Hilberg, Lutz Wollin, John Park, Alexander Pautsch and Rolf Kaiser 11.1 Introduction 237 11.2 Structure-Activity Relationships of Oxindole Kinase Inhibitors and the Discovery of Nintedanib 238 11.3 Structural Research 244 11.4 Preclinical Pharmacodynamic Exploration 246 11.4.1 Kinase Inhibition Profile of Nintedanib 246 11.4.2 Oncology, Disease Pathogenesis and Mechanism of Action 246 11.4.3 Idiopathic Pulmonary Fibrosis, Disease Pathogenesis andMechanism of Action 249 11.5 Nonclinical Drug Metabolism and Pharmacokinetics 250 11.6 Clinical Pharmacokinetics 251 11.7 Toxicology 252 11.8 Phase III Clinical Data 253 11.8.1 Efficacy and Safety of Nintedanib in IPF 253 11.8.2 Efficacy and Safety of Nintedanib in NSCLC 255 11.9 Other Oncology Studies 256 11.10 Conclusions 257 References 258 Index 267.
  • (source: Nielsen Book Data)9783527800346 20170313
  • PART I. HDAC Inhibitor Anticancer Drug Discovery FROM DMSO TO THE ANTICANCER COMPOUND SAHA, AN UNUSUAL INTELLECTUAL PATHWAY FOR DRUG DESIGN Introduction The Discovery of SAHA (vorinostat) Clinical Trials Follow-On Research - Selective HDAC Inhibitors Conclusion ROMIDEPSIN AND THE ZINC-BINDING THIOL FAMILY OF NATURAL PRODUCT HDAC INHIBITORS Histone Deacetylases as a Therapeutic Target The Discovery and Development of Romidepsin The Zinc-Binding Thiol Family of Natural Product HDAC Inhibitors Synthetic Analogues of the Zinc-Binding Thiol Natural Products Summary THE DISCOVERY AND DEVELOPMENT OF BELINOSTAT Introduction Discovery of Belinostat Belinostat Biological Profiling Formulation Development Clinical Development Conclusions DISCOVERY AND DEVELOPMENT OF FARYDAK (NVP-LBH589, PANOBINOSTAT) AS AN ANTICANCER DRUG Target Identification: From p21Wafl Induction to HDAC Inhibition Program Flowchart Assays for Drug Discovery Hit-To-Lead Campaign: Trichostatin A to LAK974 Lead Optimization: LAK974 to LAQ824 Profiling LAQ824 for Cancer Therapy Preclinical Development of LAQ824 LAQ824 Follow-Up Discovery of LBH589 Safety Profile for LBH589 Pan-HDAC Inhibition by LBH589 Cancer Cell-Specific Cytotoxicity of LBH589 DISCOVERY AND DEVELOPMENT OF HDAC SUBTYPE SELECTIVE INHIBITOR CHIDAMIDE: POTENTIAL IMMUNOMODULATORY ACTIVITY AGAINST CANCER Introduction Discovery of Chidamide Molecular Mechanisms of Chidamide Animal Studies Clinical Development Future Perspective PART II. Steroidal CYP17 Inhibitor Anticancer Drug Discovery ABIRATERONE ACETATE (ZYTIGA): AN INHIBITOR OF CYP17 AS A THERAPEUTIC FOR CASTRATION-RESISTANT PROSTATE CANCER Introduction Discovery and Structure-Activity Relationships (SAR) Preclinical Characterisation of Abiraterone Physical Characterisation Clinical Studies Conclusion PART III. Anti-Infective Drug Discoveries DISCOVERY OF DELAMANID FOR THE TREATMENT OF MULTIDRUG-RESISTANT PULMONARY TUBERCULOSIS Introduction Synthesis Strategy Synthesis Route Screening Evaluations Preclinical Data of Delamanid Clinical Data of Delamanid Future Priorities and Conclusion SOFOSBUVIR: THE DISCOVERY OF A CURATIVE THERAPY FOR THE TREATMENT OF HEPATITIS C VIRUS Introduction Discussion Conclusion PART IV. Central Nervous System (CNS) Drug Discovery THE DISCOVERY OF THE ANTIDEPRESSANT VORTIOXETINE AND THE RESEARCH THAT UNCOVERED ITS POTENTIAL TO TREAT THE COGNITIVE DYSFUNCTION ASSOCIATED WITH DEPRESSION Introduction The Discovery of Vortioxetine Clinical Development of Vortioxetine for the Treatment of MDD Uncovering Vortioxetine's Potential to Treat Cognitive Dysfunction in Patients with MDD Conclusion PART V. Antiulcer Drug Discovery DISCOVERY OF VONOPRAZAN FUMARATE (TAK-438) AS A NOVEL, POTENT AND LONG-LASTING POTASSIUM-COMPETITIVE ACID BLOCKER Introduction Limitations of PPIs and the Possibility of P-CABs Exploration of Seed Compounds Lead Generation from HTS Hit Compound 1 Analysis of SAR and Structure-Toxicity Relationship for Lead Optimization Selection of Vonoprazan Fumarate (TAK-438) as a Candidate Compound Preclinical Studiy of TAK-438 Clinical Study of TAK-438 Discussion Conclusion PART VI. Cross-Therapeutic Drug Discovery (Respiratory Diseases/Anti-Cancer) DISCOVERY AND DEVELOPMENT OF NINTEDANIB: A NOVEL ANTIANGIOGENIC AND ANTIFIBROTIC AGENT Introduction Structure-Activity Relationships of Oxindole Kinase Inhibitors and the Discovery of Nintedanib Structural Research Preclinical Pharmacodynamic Exploration Nonclinical Drug Metabolism and Pharmacokinetics Clinical Pharmacokinetics Toxicology Phase III Clinical Data Other Oncology Studies Conclusions Index.
  • (source: Nielsen Book Data)9783527800322 20170313
Retaining the successful approach found in the previous volume in this series, the inventors and primary developers of drugs that successfully made it to market tell the story of the drug's discovery and development and relate the often twisted route from the first candidate molecule to the final marketed drug. 11 selected case studies describe recently introduced drugs that have not been previously covered in textbooks or general references. These range across six different therapeutic fields and provide a representative cross-section of the current drug development efforts. Backed by copious data and chemical information, the insight and experience of the contributors makes this one of the most useful training manuals that a junior medicinal chemist can hope to find and has won the support and endorsement of IUPAC.
(source: Nielsen Book Data)9783527800346 20170313
1 online resource (vii, 158 pages) : illustrations (some color).
  • The Future of Boron in Medicinal Chemistry: Therapeutic and Diagnostic Applications.- Drug Design Based on the Carbon/Silicon Switch Strategy.- Silicon Mimics of Unstable Carbon.- Selenium-Functionalized Molecules (SeFMs) as Potential Drugs and Nutritional Supplements.- Selenium-Based Drug Design.
  • (source: Nielsen Book Data)9783319277400 20160704
Medicinal chemistry is both science and art. The science of medicinal chemistry offers mankind one of its best hopes for improving the quality of life. The art of medicinal chemistry continues to challenge its practitioners with the need for both intuition and experience to discover new drugs. Hence sharing the experience of drug research is uniquely beneficial to the field of medicinal chemistry. Drug research requires interdisciplinary team-work at the interface between chemistry, biology and medicine. Therefore, the topic-related series Topics in Medicinal Chemistry covers all relevant aspects of drug research, e.g. pathobiochemistry of diseases, identification and validation of (emerging) drug targets, structural biology, drugability of targets, drug design approaches, chemogenomics, synthetic chemistry including combinatorial methods, bioorganic chemistry, natural compounds, high-throughput screening, pharmacological in vitro and in vivo investigations, drug-receptor interactions on the molecular level, structure-activity relationships, drug absorption, distribution, metabolism, elimination, toxicology and pharmacogenomics. In general, special volumes are edited by well known guest editors.
(source: Nielsen Book Data)9783319277400 20160704
xi, 233 pages, 8 unnumbered pages of plates : illustrations (some color) ; 26 cm
  • Foreword-- Preface: the future of drug discovery and health care Eric Schadt-- 1. The art and science of the Drug Discovery Pipeline (DDP) William T. Loging-- 2. Computational approaches to drug target identification Thomas B. Freeman and Pek Lum-- 3. Understanding human disease knowledge through text mining Raul Rodriguez-Esteban-- 4. Integrating translational biomarkers into drug development Jonathan Phillips-- 5. Computational phenotypic assessment of small molecules in drug discovery William T. Loging and Thomas B. Freeman-- 6. Data visualization and the DDP process Ke Xu-- 7. Information visualization - important IT considerations Telmo Silva-- 8. The New Drug Application (NDA) and regulatory approval stages William T. Loging, Marilyn Lewis, Bryn Williams-Jones and Roy Mansfield-- 9. Clinical trial failures and drug repositioning Mark Crawford and Jeff Handler-- Appendix I. Additional knowledge-based analysis approaches Raul Rodriguez-Esteban-- Appendix II. Open source tools and public data sources Yirong Wang and William T. Loging-- Index.
  • (source: Nielsen Book Data)9780521768009 20160711
Computational biology drives discovery through its use of high-throughput informatics approaches. This book provides a road map of the current drug development process and how computational biology approaches play a critical role across the entire drug discovery pipeline. Through the use of previously unpublished, real-life case studies the impact of a range of computational approaches are discussed at various phases of the pipeline. Additionally, a focus section provides innovative visualisation approaches, from both the drug discovery process as well as from other fields that utilise large datasets, recognising the increasing use of such technology. Serving the needs of early career and more experienced scientists, this up-to-date reference provides an essential introduction to the process and background of drug discovery, highlighting how computational researchers can contribute to that pipeline.
(source: Nielsen Book Data)9780521768009 20160711
Science Library (Li and Ma)
online resource (xi, 233 pages) ; 26 cm
  • Foreword: The future of drug discovery and healthcare / by Eric E. Schadt
  • 1. The art and science of the drug discovery pipeline / William T. Loging
  • 2. Computational approaches to drug target identification / Thomas B. Freeman and Pek Lum
  • 3. Understanding human disease knowledge through text mining / Raul Rodriguez-Esteban
  • 4. Integrating translational biomarkers into drug development / Jonathan Phillips
  • 5. Computational phenotypic assessment of small molecules in drug discovery / William T. Loging and Thomas B. Freeman
  • 6. Data visualization and the DDP process / Ke Xu
  • 7. Information visualization-important IT considerations / Telmo Silva
  • 8. Example of computational biology at the new drug application (NDA) and regulatory approval stages / William T. Loging, Marilyn Lewis, Bryn Williams-Jones, and Roy Mansfield
  • 9. Clinical trial failures and drug repositioning / Mark Crawford and Jeff Handler
  • Appendix I. Additional knowledge-based analysis approaches / Raul Rodriguez-Esteban
  • Appendix II. Open source tools and public data sources / Yirong Wang and William T. Loging.
"Computational biology drives discovery through its use of high-throughput informatics approaches. This book provides a road map of the current drug development process and how computational biology approaches play a critical role across the entire drug discovery pipeline. Through the use of previously unpublished, real-life case studies the impact of a range of computational approaches are discussed at various phases of the pipeline. Additionally, a focus section provides innovative visualisation approaches, from both the drug discovery process as well as from other fields that utilise large datasets, recognising the increasing use of such technology. Serving the needs of early career and more experienced scientists, this up-to-date reference provides an essential introduction to the process and background of drug discovery, highlighting how computational researchers can contribute to that pipeline"--Provided by publisher.
Medical Library (Lane)
1 online resource.
  • Aims and Objectives
  • Materials and Methods
  • Development and Validation of High-Throughput Crystallisation and Analysis (HTCAA) Methodology for Physical Form Screening
  • Predicting Crystallisability of Organic Molecules Using Statistical Modelling Techniques
  • Exploring the Crystal Structure Landscape of Olanzapine
  • Exploring the Physical Form Landscape of Clozapine, Amoxapine and Loxapine
  • Conclusions and Further Work.
This thesis investigates a range of experimental and computational approaches to the discovery of solid forms. It illustrates an inexpensive, practical and accurate way to predict the crystallizability of organic compounds based on molecular structure alone, while also highlighting the molecular factors that inhibit or promote crystallization. Furthermore, readers will gain a better understanding of the key factors underpinning solid-state structure and diversity. A major part of the thesis highlights experimental work carried out on two structurally very similar compounds, while another main section examines the influence of small changes in structure and substituents on solid-state structure and diversity using computational tools including crystal structure prediction, PIXEL calculations, Xpac, Mercury and statistical modelling tools. In closing, the author presents a fast validated method for solid-state form screening using Raman microscopy on multi-well plates to explore the experimental crystallization space.
online resource (xviii, 522 pages) : illustrations (chiefly color)
  • Some Facets of Molecular Disorder in Crystalline and Amorphous Pharmaceuticals / Marc Descamps, Jean-François Willart
  • Influence of Disorder on Dissolution / Khushboo Kothari, Raj Suryanarayanan
  • Crystal Imperfections in Molecular Crystals: Physical and Chemical Consequences / William Jones, Mark D Eddleston
  • Observation and Characterization of Crystal Defects in Pharmaceutical Solids / Mark D Eddleston, William Jones
  • "Enantiomeric Disorder" Pharmaceutically Oriented / Gerard Coquerel, Rui Tamura
  • Conformational Disorder and Atropisomerism in Pharmaceutical Compounds / Attilio Cesàro, Barbara Bellich, Giovanna Giannini, Alessandro Maiocchi
  • Tautomerism in Drug Delivery / Zaneta Wojnarowska, Marian Paluch
  • Disorders in Pharmaceutical Polymers / Emeline Dudognon, Sheng Qi
  • Polymer Gels, Hydrogels, and Scaffolds--An Overview / Madeleine Djabourov, Kawthar Bouchemal
  • Use of the Pair Distribution Function Analysis in the Context of Pharmaceutical Materials / Pierre Bordet, Pauline Martinetto
  • Application of Broadband Dielectric Spectroscopy to Study Molecular Mobility in Pharmaceutical Systems / Katarzyna Grzybowska, Karolina Adrjanowicz, Marian Paluch
  • Raman Spectroscopy in Disordered Molecular Compounds: Application to Pharmaceuticals / Alain Hedoux
  • Study of Disordered Materials by Terahertz Spectroscopy / Juraj Sibik, J Axel Zeitler
  • Study of Disorder by Solid-State NMR Spectroscopy / Marco Geppi, Silvia Borsacchi, Elisa Carignani
  • Processing-Induced Disorder in Pharmaceutical Materials / Sheng Qi
  • Patenting of Inventions Relating to Solid Forms, with Special Considerations on Disordered Forms / Bertrand Gellie.
Medical Library (Lane)
1 online resource (580 pages).
  • Front Cover; Drug-Like Properties: Concepts, Structure, Design, and Methods from ADME to Toxicity Optimization; Copyright; Dedication; Contents; Preface; Preface to Second Edition; Preface to First Edition; Chapter 1: Introduction; 1.1. Drug-like Properties in Drug Discovery; 1.2. Purpose of This Book; Problems; References; Chapter 2: Benefits of Property Assessment and Good Drug-Like Properties; 2.1. Introduction; 2.2. Discovery Scientists Optimize Many Properties; 2.3. Introduction to the Drug Discovery and Development Process; 2.4. Benefits of Good Drug-like Properties
  • 2.4.1. Reduced Development Attrition2.4.2. More Efficient Drug Discovery; 2.4.3. More Efficient Drug Development; 2.4.4. Higher Patient Compliance; 2.4.5. Improved Biological Research in Drug Discovery; 2.4.6. Enabled Partnerships for Drug Development; 2.4.7. Human Modeling and Clinical Planning; 2.4.8. Balance of Properties and Activity; 2.5. Property Profiling in Drug Discovery; 2.6. Drug-like Property Optimization in Drug Discovery; Problems; References; Chapter 3: In Vivo Environments Affect Drug Exposure; 3.1. Introduction; 3.2. Drug Dosing; 3.3. Stomach
  • 3.3.1. Gastric Acidic Degradation3.4. Intestinal Environment; 3.4.1. Dissolution Rate; 3.4.2. Solubility; 3.4.3. Permeability; 3.4.4. Intestinal Metabolism; 3.4.5. Intestinal Enzymatic Hydrolysis; 3.4.6. Absorption Enhancement in the Intestine; 3.5. Bloodstream; 3.5.1. Plasma Enzyme Hydrolysis; 3.5.2. Plasma Protein Binding; 3.5.3. Red Blood Cell Binding; 3.6. Liver; 3.6.1. Permeation into and out of Hepatocytes; 3.6.2. Hepatic Metabolism; 3.6.3. Biliary Extraction; 3.7. Kidney; 3.8. Blood-Tissue Barriers; 3.9. Tissue Distribution; 3.9.1. Nonspecific Binding in Tissue
  • 3.10. Consequences of Chirality3.11. Overview of in vivo Challenges to Drug Exposure; Problems; References; Chapter 4: Prediction Rules for Rapid Property Profiling from Structure; 4.1. Introduction; 4.2. General Concepts for Prediction Rules; 4.3. Rule of 5; 4.4. Veber Rules; 4.5. Waring Rules; 4.6. Golden Triangle; 4.7. Other Predictive Rules; 4.8. Application of Rules for Compound Assessment; 4.9. Applications of Predictive Rules; Problems; References; Chapter 5: Lipophilicity; 5.1. Lipophilicity Fundamentals; 5.2. Lipophilicity Effects
  • 5.3. Lipophilicity Case Studies and Structure Modification5.3.1. Lipophilicity Modification for Biological Activity; 5.3.2. Lipophilicity Modification for Pharmacokinetics; 5.3.3. Lipophilicity Modification for Toxicity; Problems; References; Chapter 6: pKa; 6.1. pKa Fundamentals; 6.2. pKa Effects; 6.2.1. pKa Affects Efficacy; 6.2.2. pKa Affects Pharmacokinetics; 6.2.3. pKa Affects Toxicity; 6.3. pKa Case Studies; 6.3.1. pKa and Activity Examples; 6.3.2. pKa and Pharmacokinetics Examples; 6.4. Structure Modification Strategies for pKa; Problems; References; Chapter 7: Solubility
Of the thousands of novel compounds that a drug discovery project team invents and that bind to the therapeutic target, only a fraction have sufficient ADME (absorption, distribution, metabolism, elimination) properties, and acceptable toxicology properties, to become a drug product that will successfully complete human Phase I clinical trials. Drug-Like Properties: Concepts, Structure Design and Methods from ADME to Toxicity Optimization, Second Edition, provides scientists and students the background and tools to understand, discover, and develop optimal clinical candidates. This valuable resource explores physiochemical properties, including solubility and permeability, before exploring how compounds are absorbed, distributed, and metabolized safely and stably. Review chapters provide context and underscore the importance of key concepts such as pharmacokinetics, toxicity, the blood-brain barrier, diagnosing drug limitations, prodrugs, and formulation. Building on those foundations, this thoroughly updated revision covers a wide variety of current methods for the screening (high throughput), diagnosis (medium throughput) and in-depth (low throughput) analysis of drug properties for process and product improvement. From conducting key assays for interpretation and structural analysis, the reader learns to implement modification methods and improve each ADME property. Through valuable case studies, structure-property relationship descriptions, and structure modification strategies, Drug-Like Properties, Second Edition, offers tools and methods for ADME/Tox scientists through all aspects of drug research, discovery, design, development, and optimization.
1 online resource
online resource (xiv, 779 pages) : illustrations.
Medical Library (Lane)
1 online resource (xiv, 779 pages) : illustrations. Digital: text file; PDF.
  • Dedication; Preface; Contents; Contributors; Chapter 1: Route-Specific Challenges in€the€Delivery of€Poorly Water-Soluble Drugs; 1.1 Introduction; 1.2 Oral Route of€Administration; 1.2.1 Challenges in€Oral Delivery of€Poorly Water-Soluble Drugs; 1.3 Parenteral Route of€Administration; 1.3.1 Challenges in€Parenteral Delivery of€Poorly Water-ƯSoluble Drugs; 1.4 Ocular Route of€Administration; 1.4.1 Challenges in€Ocular Delivery of€Poorly Water-Soluble Drugs; 1.5 Nasal Route of€Administration; 1.5.1 Challenges in€Nasal Delivery of€Poorly Water-Soluble Drugs; 1.6 Pulmonary Route of€Administration.
  • 1.6.1 Challenges in€Pulmonary Delivery of€Poorly Water-ƯSoluble Drugs1.7 Summary; References; Chapter 2: Optimizing the€Formulation of€Poorly Water-ƯSoluble Drugs; 2.1 Introduction; 2.1.1 Solubility Studies; Solubility Prediction; 2.1.2 Experimental Aqueous Solubility Determination; 2.1.3 pH-Solubility Profiles; 2.1.4 Intrinsic Dissolution; Compact Preparation; Intrinsic Dissolution Testing; 2.2 Solid-State Characterization; 2.2.1 Thermal Analysis; Differential Scanning Calorimetry; Flory-Huggins; Thermogravimetric Analysis.
  • 2.2.2 Fourier Transform Infrared Spectroscopy2.2.2.1 Sample Preparation; Polymorph Screening; Excipient Interactions; 2.2.3 X-Ray Diffraction; Parameter Selection; Polymorph Screening; Excipient Interactions; Pair Distribution Function (PDF); 2.2.4 Specific Surface Area; BET Surface Area Analysis; 2.2.5 Solid-State Nuclear Magnetic Resonance (SSNMR); 2.2.6 Residual Solvent Analysis; Residual Solvent Guidelines; Analytical Determination of€Residual Solvent Levels; 2.3 Stability Testing; 2.3.1 Stability Monitoring.
  • 2.3.2 Chemical Stability2.3.3 Stability Testing Conditions; 2.4 Dissolution Testing; 2.4.1 Dissolution Studies; Sample Handling; Excipient Screening for€Supersaturation Maintenance Ability; Supersaturation Dissolution Studies; Alternative Dissolution Studies; 2.4.2 In Vivo Testing; Administration Via Inhalation; Oral Administration; 2.5 Conclusions; References; Chapter 3: Solid-State Techniques for€Improving Solubility; 3.1 Introduction; 3.2 Pharmaceutical Salts; 3.2.1 Pharmaceutical Salt Selection; 3.2.2 Solubility Enhancement.
  • 3.3 Polymorphs and€Amorphous Forms3.3.1 Polymorph Preparation; 3.3.2 Amorphous Form Preparation; 3.3.3 Thermodynamics of€Metastable Solids; 3.3.4 Solubility and€Bioavailability Enhancement; 3.4 Pharmaceutical Co-crystals; 3.4.1 Co-crystal Preparation; 3.4.2 Solubility of€Co-crystals; 3.5 Summary; References; Chapter 4: Mechanical Particle-Size Reduction Techniques; 4.1 Introduction; 4.2 Rationale Behind the€Reduction of€Particle-Size; 4.3 Milling; 4.3.1 Dry Milling; Fluidized Bed Jet Milling; Spiral Jet "Pancake" Mill; Pin Mill.
The objective of this volume is to consolidate within a single text the most current knowledge, practical methods, and regulatory considerations pertaining to formulations development with poorly water-soluble molecules. A pharmaceutical scientist's approach toward solubility enhancement of a poorly water-soluble molecule typically includes detailed characterization of the compound's physiochemical properties, solid-state modifications, advanced formulation design, non-conventional process technologies, advanced analytical characterization, and specialized product performance analysis techniques. The scientist must also be aware of the unique regulatory considerations pertaining to the non-conventional approaches often utilized for poorly water-soluble drugs. One faced with the challenge of developing a drug product from a poorly soluble compound must possess at minimum a working knowledge of each of the abovementioned facets and detailed knowledge of most. In light of the magnitude of the growing solubility problem to drug development, this is a significant burden especially when considering that knowledge in most of these areas is relatively new and continues to develop.
xi, 220 pages : illustrations ; 24 cm.
Science Library (Li and Ma)
xv, 341 pages : illustrations ; 26 cm.
  • Preface xi Contributors xiii PART I. INFECTIOUS DISEASES 1 Chapter 1. Entecavir (Baraclude): A Carbocyclic Nucleoside for the Treatment of Chronic Hepatitis B 3 1 Background 3 2 Pharmacology 5 3 Structure Activity Relationship (SAR) 6 4 Pharmacokinetics and Drug Metabolism 7 5 Efficacy and Safety 8 6 Syntheses 8 7 References 14 Chapter 2. Telaprevir (Incivek) and Boceprevir (Victrelis): NS3/4A Inhibitors for Treatment for Hepatitis C Virus (HCV) 15 1 Background 16 2 Pharmacology 16 3 Structure Activity Relationship (SAR) 17 4 PK and Drug Metabolism 20 5 Efficacy and Safety 22 6 Synthesis 24 7 Conclusions 38 8 References 39 Chapter 3. Daclatasvir (Daklinza): The First-in-Class HCV NS5A Replication Complex Inhibitor 43 1 Background 43 2 Discovery Medicinal Chemistry 45 3 Mode of Action 48 4 Pharmacokinetics and Drug Metabolism 49 5 Efficacy and Safety 49 6 Syntheses 52 7 References 57 Chapter 4. Sofosbuvir (Sovaldi): The First-in-Class HCV NS5B Nucleotide Polymerase Inhibitor 61 1 Background 61 2 Pharmacology 63 3 Structure Activity Relationship (SAR) 64 4 Pharmacokinetics and Drug Metabolism 68 5 Efficacy and Safety 69 6 Syntheses 72 7 Summary 76 8 References 76 Chapter 5. Bedaquiline (Sirturo): A Diarylquinoline that Blocks Tuberculosis ATP Synthase for the Treatment of Multi-Drug Resistant Tuberculosis 81 1 Background 81 2 Pharmacology 84 3 Structure Activity Relationship (SAR) 85 4 Pharmacokinetics and Drug Metabolism 86 5 Efficacy and Safety 87 6 Syntheses 88 7 References 96 PART II. CANCER 99 Chapter 6. Enzalutamide (Xtandi): An Androgen Receptor Antagonist for Late-Stage Prostate Cancer 101 1 Background 101 2 Pharmacology 103 3 Structure Activity Relationship (SAR) 104 4 Pharmacokinetics and Drug Metabolism 108 5 Efficacy and Safety 109 6 Synthesis 111 7 Compounds in Development 114 8 References 115 Chapter 7. Crizotinib (Xalkori): The First-in-Class ALK/ROS Inhibitor for Non-small Cell Lung Cancer 119 1 Background: Non-small Cell Lung Cancer (NSCLC) Treatment 119 2 Discovery Medicinal Chemistry Effort: SAR and Lead Optimization of Compound 2 as a c-Met Inhibitor 120 3 ALK and ROS in Non-small Cell Lung Cancer (NSCLC) Treatment 127 4 Preclinical Model Tumor Growth Inhibition Efficacy and Pharmacology 127 5 Human Clinical Trials 128 6 Introduction to the Synthesis and Limitations of the Discovery Route to Crizotinib Analogs 129 7 Process Chemistry: Initial Improvements 131 8 Process Chemistry: Enabling Route to Crizotinib 135 9 Development of the Commercial Process 141 10 Commercial Synthesis of Crizotinib 147 11 References 152 Chapter 8. Ibrutinib (Imbruvica): The First-in-Class Btk Inhibitor for Mantle Cell Lymphoma, Chronic Lymphocytic Leukemia, and Waldenstrom's Macroglobulinemia 157 1 Background 157 2 Pharmacology 159 3 Structure Activity Relationship (SAR) 159 4 Pharmacokinetics and Drug Metabolism 161 5 Efficacy and Safety 161 6 Syntheses 162 7 References 164 Chapter 9. Palbociclib (Ibrance): The First-in-Class CDK4/6 Inhibitor for Breast Cancer 167 1 Background 167 2 Pharmacology 168 3 Discovery Program 169 4 Preclinical Profile of Palbociclib 175 5 Clinical Profile of Palbociclib 176 6 Early Process Development for Palbociclib 177 7 Commercial Process for Preparation of Palbociclib 192 8 References 193 PART III. CARDIOVASCULAR DISEASES 197 Chapter 10. Ticagrelor (Brilinta) and Dabigatran Etexilate (Pradaxa): P2Y12 Platelet Inhibitors as Anti-coagulants 199 1 Introduction 200 2 Dabigatran Etexilate 200 3 Ticagrelor 207 4 The Future 219 5 References 220 PART IV. CNS DRUGS 223 Chapter 11. Suvorexant (BELSOMRA): The First-in-Class Orexin Antagonist for Insomnia 225 1 Background 225 2 Pharmacology 229 3 Pharmacokinetics and Drug Metabolism 230 4 Efficacy and Safety 231 5 Structure Activity Relationship (SAR) 231 6 Synthesis 233 7 References 239 Chapter 12. Lorcaserin (Belviq): Serotonin 2C Receptor Agonist for the Treatment of Obesity 243 1 Background 243 2 Pharmacology 245 3 Structure Activity Relationship (SAR) 246 4 Pharmacokinetics and Drug Metabolism 248 5 Efficacy and Safety 249 6 Synthesis 250 7 References 253 Chapter 13. Fingolimod (Gilenya): The First Oral Treatment for Multiple Sclerosis 255 1 Background 255 2 Structure Activity Relationship (SAR) 257 3 Pharmacology 259 4 Human Pharmacokinetics and Drug Metabolism 260 5 Efficacy and Safety 261 6 Syntheses 263 7 Summary 268 8 References 269 Chapter 14. Perampanel (Fycompa): AMPA Receptor Antagonist for the Treatment of Seizure 271 1 Background 271 2 Pharmacology 273 3 Structure Activity Relationship (SAR) 274 4 Pharmacokinetics and Drug Metabolism 276 5 Efficacy and Safety 277 6 Syntheses 278 7 References 280 PART V. ANTI-INFLAMMATORY DRUGS 283 Chapter 15. Tofacitinib (Xeljanz): The First-in-Class JAK Inhibitor for the Treatment of Rheumatoid Arthritis 285 1 Background 285 2 Structure Activity Relationships (SAR) 287 3 Safety, Pharmacology and Pharmacokinetics 289 4 Syntheses 290 5 Development of the Commercial Manufacturing Process 292 6 References 300 PART VI. MISCELLANEOUS DRUGS 303 Chapter 16. Ivacaftor (Kalydeco): A CFTR Potentiator for the Treatment of Cystic Fibrosis 305 1 Background 305 2 Pharmacology 306 3 Structure Activity Relationship (SAR) 307 4 Pharmacokinetics and Drug Metabolism 308 5 Efficacy and Safety 310 6 Syntheses 311 7 References 315 Chapter 17. Febuxostat (Uloric): A Xanthine Oxidase Inhibitor for the Treatment of Gout 317 1 Background 317 2 Pharmacology 319 3 Structure Activity Relationship (SAR) 320 4 Pharmacokinetics and Drug Metabolism 321 5 Efficacy and Safety 322 6 Syntheses 323 7 Drug in Development: Lesinurad Sodium 328 8 References 330 Index 331.
  • (source: Nielsen Book Data)9781118820056 20160619
This book covers all aspects of the medicinal chemistry of the latest drugs, and the cutting-edge science associated with them. Following the editors 3 successful drug synthesis books, this provides expert analysis of the pros and cons of different synthetic routes and demystifies the process of modern drug discovery for practitioners and researchers. * Summarizes for each drug: respective disease area, important properties and SAR (structure-activity relationship), and chemical synthesis routes / options * Includes case studies in each chapter * Illustrates how chemistry, biology, pharmacokinetics, and a host of disciplines come together to produce successful medicines * Explains the advantages of process synthesis versus the synthetic route for drug discovery.
(source: Nielsen Book Data)9781118820056 20160619
Science Library (Li and Ma)
online resource (vii, 173 pages) : illustrations (some color).
  • The Established Therapies: HF-PEF and HF-REF
  • Novel Therapies for the Prevention and Management of Acute Decompensated Heart Failure
  • A Comprehensive Transition of Care Plan For a Patient Admitted with Acute Decompensated Heart Failure
  • Volume Assessment and Management: Medical and Device Therapies.
Medical Library (Lane)
1 online resource. Digital: text file; PDF.
  • 1. Introduction Description of current situation about biomacromolecular structural data, their amount, growth, availability. Motivation, why it has sense to process and analyze these data, including applications towards drug design. Description of basic steps of their analysis via structural bioinformatics approaches. 2. Biomacromolecular fragments 3. Databases Status of current structural databases focused on biomacromolecules, ligands, fragments, structural patterns etc. Practical examples based on PDBe and PDBsum. 4. Detection & Extraction * Languages and formalisms for description, detection, extraction and comparison of biomacromolecular fragments and structural patterns. Practical examples based on PatternQuery and SiteBinder. * Approaches and software tools for extraction of channels and pores. Practical examples based on MOLE. 5. Validation Methodologies and software tools for validation of biomacromolecules and ligands. Practical examples based on MotiveValidator, ValidatorDB and PDBe validation reports. 6. Characterization * Calculation of partial atomic charges of biomacromolecules and ligands. Practical examples based on AtomicChargeCalculator. Calculation of channel characteristics (radius, length, lining residues, physico-chemical properties). Practical examples based on MOLE. 7. Selected Examples Few biologically relevant examples where all or most of the tools would be used. Small exemplary bioinformatics project. Problem formulation -> fragment(s) definition -> database search and data extraction -> data validation -> atomic charges calculation/biomacromolecular channel ^ conclusions.
  • (source: Nielsen Book Data)9783319473871 20170410
The book describes the individual steps necessary for biomacromolecular fragments analysis, as well as a list of essential software tools. For each step, it also shows corresponding web-based tools in detail and provides practical examples of their use. All tools and databases mentioned in the examples are available free of charge, platform-independent, web-based, user-friendly and do not require a prior IT background to be fully used.
(source: Nielsen Book Data)9783319473871 20170410

18. The Vaccine book [2016]

online resource (xlii, 622 pages) : illustrations (chiefly color), maps (chiefly color) ; 23 cm
Medical Library (Lane)
xxii, 854 pages : illustrations (some color) and still photographic images ; 26 cm.
  • Challenges in veterinary development and immunization / Mark A. Chambers, Simone P Graham, and Roberto M. La Ragione
  • Development of Mycoplasma hyopneumoniae recombinant vaccines / Silvana Beutinger Marchioro, Simone Simionatto, abd Odir Dellagostin
  • Computational prediction of immunodominant epitopes on outer membrane protein (Omp) H of Pasteurella multocida / Bhaskar Ganguly
  • DNA vaccines against mardi-visna virus / Ana M. Henriques, Miguel Fevereiro, and Gabriel A, . Monteiro
  • Detection of avian antigen-specific T cells induced by viral vaccine / Tina Sorensen Dalgaard, Lisolette Rothmann Norup, and Helle Risdahl Juul-Madsen
  • Generation of Newcastle disease virus (NDV) recombinants expressing the infectious laryngotracheitis virus (ILTV) glycoprotein gB and gD as dual vaccines / Wei Zhao [and three others]
  • A reverse genetics approach for the design of methyltransferase-defective live attenuated avian metapneumoviruus vaccines / Yu Zhang [and three others]
  • Development of Fasciola vaccine in an animal model / Krai Meemon and Prasert Sobhon
  • Development of experimental vaccines against liver flukes / Huan Yong Yap and Peter M. Smooker
  • Towards a preventive strategy for toxoplasmosis : current trends, challenges, and future perspectives for vaccine development / Raggah M. Fereig and Yoshifumi Nishikawa
  • Dna vaccination in chickens / Shishir Kumar Gupta, Sohini Dey, and Madhan Mohan Chellappa
  • Selection of vaccine candidates for fish pasteurellosis using reverse vaccinology, and an in vitro screening approach / Francesca Andreoni, Giulia Amagliani, and Mauro Magnani
  • Development of vaccines against nocardiosis in fishes / Sukanta K. Nayak and Teruyuki Nakanishi
  • Design of an immersion vaccine against aeromonad septicemia in perch (Perca fluviatilis L.) / Joachim Frey, Sarah E. Burr, and Thomas Wahli
  • Prokaryotic production of virus-like particle vaccine of betanodavirus / Junfend Xie, Runqing Huang, and Yuxiong Lai
  • Design and construction of shrimp antiviral DNA vaccines expressing long and short hairpins for protection by RNA interferences / Aparna Chaudhari, Gireesh-Babu Pathakota, and Pavan-Kumar Annam
  • Developing anti-tick vaccines / Alina Rodríguez-Mallon
  • Host immunization with recombinant proteins to screen antigens for tick control / Remil Linggatong Galay [and five others]
  • Vaccinomics approach to tick vaccine development / Marinela Contreras [and three others]
  • Development of CpG ODN based vaccine adjuvant formulations / Mayda Gursel and Ihsan Gursel
  • Assembly anad assessment of DNA scaffolded vaccines / Xiaowei Liu [ and three others]
  • Alphavirus-based vaccines / Kenneth Lundstrom
  • Vaccine design : replication-defective adenovirus vectors / Xiangyang Zhou, Zhiquan Xiang, and Hildegund C.J. Ertl
  • Generation of lymphocytic choriomeningitis virus based vaccine vectors / Sandra Ring and Lukas Flatz
  • Production of Japanese encephalitis virus-like particles using insect cell expression systems / Hideki Yamaji and Eiji Konishi
  • Subunit protein vaccine delivery system for tuberculosis based on hepatitis B virus core VLP (HBc-VLP) particles / Dhananjayan Dhanasooraj, R. Ajay Kumar, and Sathish Mundayoor
  • Formulation studies during preclinical development of influenza hemagglutinin and virus-like particle vaccine candidates / Newton Wahome [and three others]
  • Straegies for vaccine design using phage display-derived peptides / Luiz R. Goulart and Paula de S. Santos
  • Production of well-characterized virus-like particles in an Escherichia coli-based expression platform for preclinical vaccine assessments / Newton Wahome [and six others]
  • Laboratory scale production of recombinant Haa86 tick protein in Pichia pastoris and in Escherichia coli system / Binod Kumar, Azhahianambi P., and Srikant Ghosh
  • Production and purification of recombinant filamentous bacteriophages displaying immunogenic heterologous epitopes / Lei Deng, Florencia Linero, and Xavier Saelens
  • Oral vaccine development by molecular display methods using microbial cells / Seiji Shibasaki and Mitsuyoshi Ueda
  • Facile method for the production of recombinant cholera toxin B subunit in E. coli / Krystal HAmorsky and Nobuyuki Matoba
  • Immunoproteomic approach for screening vaccine candidates from bacterial outer membrane proteins / Jianyi Pan, Chuchu Li, and Zhicang YE
  • Construction and immunogenicity testing of whole recombinant yeast-based T-cell vaccines / Thomas H. King [and four others]
  • Oral rabies vaccine design for expression in plants / Ankit Singh, Gauri Saxena, and Praveen C. Verma
  • Purification of virus-like particles (VLPs) from plants / Albertha R. van Zyl and Inga I. Hitzeroth
  • A plan-based transient expression system for the rapid production of malaria vaccine candidates / Alexander Boes [ and five others]
  • Recombinant botulinum toxoids : a practical guide for production / Gustavo Marçel S.G. Moreira [and four others]
  • Preparation of multifunctional liposomes as a stable vaccine delivery-adjuvant system by procedure of emulsification-lyophilization / Ning Wang and Ting Wang
  • Preparation of multifunctional liposome-containing microneedle arrays as an oral cavity mucosal vaccine adjuvant-delivery system / Ting Wand and Ning Wang
  • Preparation and characterization of PLGA encapsulated protective antigen domain 4 nanoformulation / Manish Manish, Rakesh Bhatnagar, and Samer Singh
  • Attenuated Samonella sp. as a DNA delivery system for Trypanosoma cruzi antigens / Augusto E. Bivona [and four others]
  • Poly-[epsilon]-caprolactone/chitosan and chitosan particles : two recombinant antigen delivery systems for intanasal vaccination / Sandra Jesus, Edna Soares, and Olga Borges
  • A bioinformatics method for the design of live attenuated virus vaccine utilizing host microRNA response elements / Duangdao Wichadakul
  • The web-based DNA vaccine database DNAVaxDB and its usage for rational DNA vaccine design / Rebecca Racz and Yongqun He
  • MetaMHCpan, A meta approach for pan-specific MHC peptide binding prediction / Yichang Xu [ and three others]
  • A cohesive and integrated platform for immunogenicity prediction / Ivan Dimitron [and four others]
  • The regulatory evaluation of vaccine for human use / Norman W. Baylor
  • Vaccines and IP rights : A multifaceted relationship / Karen Durell
  • From the bench to the pharmacy : protecting innovation during vaccine development and commercialization / Adam C. Krol, Muna Abu-Shaar, and Paul Brady
  • Intellectual property in vaccine innovation : impact of recent patent development / Elizabeth Siew-Kuan Ng.
This text provides a practical guide providing step-by-step protocol to design and develop vaccines. Chapters detail protocols for developing novel vaccines against infectious bacteria, viruses, fungi, and parasites for humans and animals. Volume 2: Vaccines for Veterinary Diseases includes vaccines for farm animals and fishes, vaccine vectors and production, vaccine delivery systems, vaccine bioinformatics, vaccine regulation and intellectual property. Written for the Methods in Molecular Biology series, chapters include introductions to their respective topics, lists of the necessary materials and reagents, step-by-step, readily reproducible laboratory protocols, and tips on troubleshooting and avoiding known pitfalls. Authoritative and practical, Vaccine Design: Methods and Protocols, Volume 2: Vaccines for Veterinary Diseases aims to ensure successful results in the further study of this vital field.
(source: Nielsen Book Data)9781493933884 20160928
Science Library (Li and Ma)
1 online resource (1266 pages).
  • #01 Analysis of marketed drugs: The utility of AERS for early drug discovery/pitfalls #02 In silico prediction of drug side effects #03 Translational value of preclinical safety assessment: System organ class (SOC) representation of off-targets #04 Pathological conditions associated with the disturbance of 5HT receptors #05 Drug-induced Liver Injury ? Clinical and Diagnostic Aspects #06 Mechanistic Safety Biomarkers for Drug-Induced Liver Injury #07 In vitro models for the Prediction of Drug-Induced Liver Injury in Lead Discovery #08 Transporters in the liver #09 Mechanistic Modeling of Drug-Induced Liver Injury (DILI) #10 Functional Cardiac Safety Evaluation of Novel Therapeutics #11 Cav1.2 #12 Cardiac Sodium Current (Nav1.5) #13 Circulating biomarkers for cardiotoxicity: reverse translation from human to preclinical species #14 The Mechanistic Basis of hERG Blockade and the Proarrhythmic Effects Thereof #15 Introduction to Kinase Anti-Targets #16 Clinical and Nonclinical Adverse Effects of Kinase Inhibitors #17 Cardiotoxicity of Kinase inhibitors #18 Case Studies: Selective Inhibitors of Protein Kinases-- Exploiting Demure Features #19 Torcetrapib and Dalcetrapib Safety: Relevance of Preclinical In-Vitro and In-Vivo Models #20 Targets associated with drug-related suicidal ideation and behavior.
  • (source: Nielsen Book Data)9783527673674 20170403
With its focus on emerging concerns of kinase and GPCR-mediated antitarget effects, this vital reference for drug developers addresses one of the hot topics in drug safety now and in future. Divided into three major parts, the first section deals with novel technologies and includes the utility of adverse event reports to drug discovery, the translational aspects of preclinical safety findings, broader computational prediction of drug side-effects, and a description of the serotonergic system. The main part of the book looks at some of the most common antitarget-mediated side effects, focusing on hepatotoxicity in drug safety, cardiovascular toxicity and signaling effects via kinase and GPCR anti-targets. In the final section, several case studies of recently developed drugs illustrate how to prevent anti-target effects and how big pharma deals with them if they occur. The more recent field of systems pharmacology has gained prominence and this is reflected in chapters dedicated to the utility in deciphering and modeling anti-targets. The final chapter is concerned with those compounds that inadvertently elicit CNS mediated adverse events, including a pragmatic description of ways to mitigate these types of safety risks. Written as a companion to the successful book on antitargets by Vaz and Klabunde, this new volume focuses on recent progress and new classes, methods and case studies that were not previously covered.
(source: Nielsen Book Data)9783527673674 20170403

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