Book
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
Book
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
Chemistry & ChemEng Library (Swain)
Book
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.
Book
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.
Book
xi, 220 pages : illustrations ; 24 cm.
Chemistry & ChemEng Library (Swain)
Book
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
Chemistry & ChemEng Library (Swain)
Book
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
Biology Library (Falconer)
Book
1 online resource
Book
1 online resource.
Initial proposal summary: The evolution of antibiotic-resistant mutants among bacteria (superbugs) is a persistent and growing threat to public health. In many ways, we are engaged in a war with these microorganisms, where the corresponding arms race involves chemical weapons and biological targets. Just as advances in microelectronics, imaging technology and feature recognition software have turned conventional munitions into smart bombs, the long-term objectives of this proposal are to develop highly effective antibiotics using next-generation biomolecular modeling capabilities in tandem with novel subatomic feature detection software. Using model compounds and targets, our design methodology will be validated with correspondingly ultra-high resolution structure-determination methods at premier DOE facilities (single-crystal X-ray diffraction at Argonne National Laboratory, and neutron diffraction at Oak Ridge National Laboratory). The objectives and accomplishments are summarized.
Book
online resource (xi, 338 pages) : illustrations ; 26 cm
  • De novo peptide structure prediction : an overview / Pierre Thévenet [and three others]
  • Molecular modeling of peptides / Krzysztof Kuczera
  • Improved methods for classification, prediction, and design of antimicrobial peptides / Guangshun Wang
  • Building MHC class II epitope predictor using machine learning approaches / Loan Ping Eng, Tin Wee Tan, and Joo Chuan Tong
  • Brownian dynamics simulation of peptides with the University of Houston Brownian Dynamics (UHBD) program / Tongye Shen and Chung F. Wong
  • Computational prediction of short linear motifs from protein sequences / Richard J. Edwards and Nicolas Palopoli
  • Peptide toxicity prediction / Sudheer Gupta [and five others]
  • Synthetic and structural routes for the rational conversion of peptides into small molecules / Pasqualina Liana Scognamiglio, Giancarlo Morelli, and Daniela Marasco
  • In silico design of antimicrobial peptides / Giuseppe Maccari, Mariagrazia Di Luca, and Riccardo Nifosì
  • Information-driven modeling of protein-peptide complexes / Mikael Trellet, Adrien S.J. Melquiond, and Alexandre M.J.J. Bonvin
  • Computational approaches to developing short cyclic peptide modulators of protein-protein interactions / Fergal J. Duffy, Marc Devocelle, and Denis C. Shields
  • A use of homology modeling and molecular docking methods : to explore binding mechanisms of nonylphenol and bisphenol A with antioxidant enzymes / Mannu Jayakanthan [and three others]
  • Computational peptide vaccinology / Johannes Söllner
  • Computational modeling of peptide-aptamer binding / Kristen L. Rhinehardt, Ram V. Mohan, and Goundla Srinivas.
Medical Library (Lane)
Book
online resource (xviii, 303, 12 pages) : illustrations (some color), charts
  • Introduction of computational pharmaceutics / Ouyang
  • Crystal energy landscapes for aiding crystal form selection / Sarah Price
  • Solubilization of poor-soluble drugs in cyclodextron formulation / Ouyang
  • Molecular modeling for polymeric and micellar drug delivery / Sharon M.Loverde
  • Solid dispersion : a pragmatic method to improve the bioavailability of poorly soluble drugs / Ouyang
  • Computer simulations of lipid membranes and liposomes for drug delivery / Becky Notman
  • Molecular modeling for protein aggregation and formulation / Jim Warwicker
  • Computational simulation of drug delivery by nano-materials at molecular level / Youyong Li
  • Molecular and analytical modeling of nanodiamond for drug delivery applications / Amanda Barnard
  • Molecular modeling of LDH drug delivery systems / Vinuthaa Murthy
  • Molecular dynamics simulation as a tool to study the efficacy of PEGylation / Alex Bunker
  • Synchrotron radiation micro computed tomography : a new approach for quantitative 3D structural architecture of drug delivery systems / Jiwen Zhang
  • Pharmacokinetic modelling and simulation in drug delivery / Raj.
Medical Library (Lane)
Book
1 online resource.
  • Chapter 1. Introduction of computational pharmaceutics Defang Ouyang Chapter 2. Crystal energy landscapes for aiding crystal form selection Sarah Price Chapter 3. Solubilization of poor-soluble drugs in cyclodextron formulation Defang Ouyang Chapter 4. Molecular Modeling for Polymeric and Micellar Drug Delivery Sharon M. Loverde Chapter 5. Solid dispersion - a pragmatic method to improve the bioavailability of poorly soluble drugs Defang Ouyang Chapter 6. Computer simulations of lipid membranes and liposomes for drug delivery Becky Notman Chapter 7. Molecular modeling for protein aggregation and formulation Jim Warwicker Chapter 8. Computational simulation of drug delivery by nano-materials at molecular level Youyong Li Chapter 9. Molecular and analytical modeling of nanodiamond for drug delivery applications Amanda Barnard Chapter 10. Molecular modeling of LDH drug delivery systems Vinuthaa Murthy Chapter 11. Molecular dynamics simulation as a tool to study the efficacy of PEGylation Alex Bunker Chapter 12. Synchrotron Radiation Micro Computed Tomography: a new approach for quantitative 3D structural architecture of drug delivery systems Jiwen Zhang Chapter 13. Pharmacokinetic modelling and simulation in drug delivery Raj Index.
  • (source: Nielsen Book Data)9781118573990 20160618
Molecular modeling techniques have been widely used in drug discovery fields for rational drug design and compound screening. Now these techniques are used to model or mimic the behavior of molecules, and help us study formulation at the molecular level. Computational pharmaceutics enables us to understand the mechanism of drug delivery, and to develop new drug delivery systems. The book discusses the modeling of different drug delivery systems, including cyclodextrins, solid dispersions, polymorphism prediction, dendrimer-based delivery systems, surfactant-based micelle, polymeric drug delivery systems, liposome, protein/peptide formulations, non-viral gene delivery systems, drug-protein binding, silica nanoparticles, carbon nanotube-based drug delivery systems, diamond nanoparticles and layered double hydroxides (LDHs) drug delivery systems. Although there are a number of existing books about rational drug design with molecular modeling techniques, these techniques still look mysterious and daunting for pharmaceutical scientists. This book fills the gap between pharmaceutics and molecular modeling, and presents a systematic and overall introduction to computational pharmaceutics. It covers all introductory, advanced and specialist levels. It provides a totally different perspective to pharmaceutical scientists, and will greatly facilitate the development of pharmaceutics. It also helps computational chemists to look for the important questions in the drug delivery field. This book is included in the Advances in Pharmaceutical Technology book series.
(source: Nielsen Book Data)9781118573990 20160618
Book
1 online resource.
  • Different flavours of Fragments-- Advances in SPR Technology-- Applications of NMR in Fragment-Based Drug Discovery-- Issues around Fragments as an Approach, including a Computational/in silico Perspectives on Fragment-Based Drug Discovery-- Fragment-Based Drug Discovery of Kinase Inhibitors-- Fragment-Based Discovery of Antibacterials-- Strategies for Fragment-Based Lead Generation-- Fragment-Based Approaches to Epigenetic Targets-- Application of Fragment-Based Drug Discovery to GPCRs-- Fragment-Based Drug Discovery applied to Protein-Protein Interactions-- Probing Difficult Targets.
  • (source: Nielsen Book Data)9781849739085 20160619
Fragment-based drug discovery is a rapidly evolving area of research, which has recently seen new applications in areas such as epigenetics, GPCRs and the identification of novel allosteric binding pockets. The first fragment-derived drug was recently approved for the treatment of melanoma. It is hoped that this approval is just the beginning of the many drugs yet to be discovered using this fascinating technique. This book is written from a Chemist's perspective and comprehensively assesses the impact of fragment-based drug discovery on a wide variety of areas of medicinal chemistry. It will prove to be an invaluable resource for medicinal chemists working in academia and industry, as well as anyone interested in novel drug discovery techniques.
(source: Nielsen Book Data)9781849739085 20160619
Book
online resource (ix, 230 pages) : illustrations (some color) ; 27 cm
  • Solvation methods for protein-ligand docking / Rachelle J. Bienstock
  • Binding site druggability assessment in fragment-based drug design / Yu Zhou and Niu Huang
  • Generating "fragment-based virtual library" using pocket similarity search of ligand-receptor complexes / Raed S. Khashan
  • Virtual fragment preparation for computational fragment- based drug design / Jennifer L. Ludington
  • Fragment library design : using cheminformatics and expert chemists to fill gaps in existing fragment libraries / Peter S. Kutchukian ... [et al.]
  • Protocol for fragment hopping / Kevin B. Teuscher and Haitao Ji
  • Site identification by ligand competitive saturation (SILCS) simulations for fragment-based drug Design / Christina E. Faller ... [et al.]
  • Computational fragment-based de novo design protocol guided by ligand efficiency indices (LEI) / Álvaro Cortés-Cabrera, Federico Gago, and Antonio Morreale
  • Scoring functions for fragment-based drug discovery / Jui-Chih Wang and Jung-Hsin Lin
  • Computational methods for fragment-based ligand design : growing and linking / Rachelle J. Bienstock
  • Design strategies for computational fragment-based drug design / Zenon D. Konteatis
  • Protein binding site analysis for drug discovery using a computational fragment-based method / Jennifer L. Ludington
  • Fragment-based design of kinase inhibitors : a practical guide / Jon A. Erickson
  • Designing a small molecule erythropoietin mimetic / Frank Guarnieri
  • Designing an orally available nontoxic p38 inhibitor with a fragment-based strategy / Frank Guarnieri.
Medical Library (Lane)
Book
ix, 230 pages : illustrations (some color) ; 27 cm.
  • Solvation methods for protein-ligand docking / Rachelle J. Bienstock
  • Binding site druggability assessment in fragment-based drug design / Yu Zhou and Niu Huang
  • Generating "fragment-based virtual library" using pocket similarity search of ligand-receptor complexes / Raed S. Khashan
  • Virtual fragment preparation for computational fragment- based drug design / Jennifer L. Ludington
  • Fragment library design : using cheminformatics and expert chemists to fill gaps in existing fragment libraries / Peter S. Kutchukian ... [et al.]
  • Protocol for fragment hopping / Kevin B. Teuscher and Haitao Ji
  • Site identification by ligand competitive saturation (SILCS) simulations for fragment-based drug Design / Christina E. Faller ... [et al.]
  • Computational fragment-based de novo design protocol guided by ligand efficiency indices (LEI) / Álvaro Cortés-Cabrera, Federico Gago, and Antonio Morreale
  • Scoring functions for fragment-based drug discovery / Jui-Chih Wang and Jung-Hsin Lin
  • Computational methods for fragment-based ligand design : growing and linking / Rachelle J. Bienstock
  • Design strategies for computational fragment-based drug design / Zenon D. Konteatis
  • Protein binding site analysis for drug discovery using a computational fragment-based method / Jennifer L. Ludington
  • Fragment-based design of kinase inhibitors : a practical guide / Jon A. Erickson
  • Designing a small molecule erythropoietin mimetic / Frank Guarnieri
  • Designing an orally available nontoxic p38 inhibitor with a fragment-based strategy / Frank Guarnieri.
This volume covers the techniques necessary for a successful fragment-based drug design project, beginning from defining the problem in terms of preparing the protein model, identifying potential binding sites, and the consideration of various candidate fragments for simulation. The second part discusses the technical aspects that various methods have used to simulate fragment binding to a target protein by using Monte Carlo, molecular dynamics, and docking algorithms. After simulations, fragments are assembled into molecules using a variety of approaches, which are explored next. A discussion of design strategies and consideration of drug-like properties is included as part of the design process at this stage. Finally, several examples of successful fragment-based drug design projects are presented. Written for the Methods in Molecular Biology series, this work contains the kind of detailed description and implementation advice to encourage success in the lab. Practical and cutting-edge, Fragment-Based Methods in Drug Discovery takes into account the great accomplishments in the field to provide an ideal guide for researchers continuing to investigate this exciting area of pharmacological study.
(source: Nielsen Book Data)9781493924851 20160618
Biology Library (Falconer)
Book
online resource (xx, 327 pages) : illustrations
  • Introduction / Steven Haney
  • Fluorescence and cell labeling / Anthony Davies, Steven Haney
  • Microscopy fundamentals / Steven Haney, Anthony Davies, Doug Bowman
  • Image processing / John Bradley, Doug Bowman, Arijit Chakravarty
  • Selecting and setting up a high content imaging platform / Craig Furman, Doug Bowman, Anthony Davies, Caroline Shamu, Steven Haney
  • Informatics considerations / Jay Copeland, Caroline Shamu
  • Basic high content assay development / Steven Haney, Doug Bowman
  • Designing metrics for high content assays / Arijit Chakravarty, Steven Haney, Doug Bowman
  • Analyzing well-level data / Steven Haney, Arijit Chakravarty
  • Analyzing cell level data / Steven Haney, Lin Guey, Arijit Chakravarty
  • Designing robust assays / Arijit Chakrivarty, Doug Bowman, Anthony Davies, Caroline Shamu
  • Automation and screening / John Donovan, Arijit Chakravarty, Anthony Davies, Steven Haney, Doug Bowman, John Ringling, Ben Knight
  • High content analysis for tissue samples / Kristine Burke, Vaishali Sinde, Alice McDonald, Doug Bowman, Arijit Chakrivarty
  • Factoring and clustering high content data / Steven Haney, Arijit Chakravarty
  • Supervised machine learning / Jeff Palmer, Arijit Chakravarty.
Medical Library (Lane)
Book
1 online resource.
  • PREFACE xvii CONTRIBUTORS xix 1 Introduction 1 Steven A. Haney 1.1 The Beginning of High Content Screening, 1 1.2 Six Skill Sets Essential for Running HCS Experiments, 4 1.3 Integrating Skill Sets into a Team, 7 1.4 A Few Words on Experimental Design, 8 1.5 Conclusions, 9 Key Points, 9 Further Reading, 10 References, 10 SECTION I FIRST PRINCIPLES 11 2 Fluorescence and Cell Labeling 13 Anthony Davies and Steven A. Haney 2.1 Introduction, 13 2.2 Anatomy of Fluorescent Probes, Labels, and Dyes, 14 2.3 Stokes Shift and Biological Fluorophores, 15 2.4 Fluorophore Properties, 16 2.5 Localization of Fluorophores Within Cells, 18 2.6 Multiplexing Fluorescent Reagents, 26 2.7 Specialized Imaging Applications Derived from Complex Properties of Fluorescence, 27 2.8 Conclusions, 30 Key Points, 31 Further Reading, 31 References, 31 3 Microscopy Fundamentals 33 Steven A. Haney, Anthony Davies, and Douglas Bowman 3.1 Introducing HCS Hardware, 33 3.2 Deconstructing Light Microscopy, 37 3.3 Using the Imager to Collect Data, 43 3.4 Conclusions, 45 Key Points, 45 Further Reading, 46 References, 46 4 Image Processing 47 John Bradley, Douglas Bowman, and Arijit Chakravarty 4.1 Overview of Image Processing and Image Analysis in HCS, 47 4.2 What is a Digital Image?, 48 4.3 Addressing Pixel Values in Image Analysis Algorithms, 48 4.4 Image Analysis Workflow, 49 4.5 Conclusions, 60 Key Points, 60 Further Reading, 60 References, 60 SECTION II GETTING STARTED 63 5 A General Guide to Selecting and Setting Up a High Content Imaging Platform 65 Craig Furman, Douglas Bowman, Anthony Davies, Caroline Shamu, and Steven A. Haney 5.1 Determining Expectations of the HCS System, 65 5.2 Establishing an HC Platform Acquisition Team, 66 5.3 Basic Hardware Decisions, 67 5.4 Data Generation, Analysis, and Retention, 72 5.5 Installation, 73 5.6 Managing the System, 75 5.7 Setting Up Workflows for Researchers, 77 5.8 Conclusions, 78 Key Points, 79 Further Reading, 79 6 Informatics Considerations 81 Jay Copeland and Caroline Shamu 6.1 Informatics Infrastructure for High Content Screening, 81 6.2 Using Databases to Store HCS Data, 86 6.3 Mechanics of an Informatics Solution, 89 6.4 Developing Image Analysis Pipelines: Data Management Considerations, 95 6.5 Compliance With Emerging Data Standards, 99 6.6 Conclusions, 101 Key Points, 102 Further Reading, 102 References, 102 7 Basic High Content Assay Development 103 Steven A. Haney and Douglas Bowman 7.1 Introduction, 103 7.2 Initial Technical Considerations for Developing a High Content Assay, 103 7.3 A Simple Protocol to Fix and Stain Cells, 107 7.4 Image Capture and Examining Images, 109 7.5 Conclusions, 111 Key Points, 112 Further Reading, 112 Reference, 112 SECTION III ANALYZING DATA 113 8 Designing Metrics for High Content Assays 115 Arijit Chakravarty, Steven A. Haney, and Douglas Bowman 8.1 Introduction: Features, Metrics, Results, 115 8.2 Looking at Features, 116 8.3 Metrics and Results: The Metric is the Message, 120 8.4 Types of High Content Assays and Their Metrics, 121 8.5 Metrics to Results: Putting it all Together, 126 8.6 Conclusions, 128 Key Points, 128 Further Reading, 129 References, 129 9 Analyzing Well-Level Data 131 Steven A. Haney 9.1 Introduction, 131 9.2 Reviewing Data, 132 9.3 Plate and Control Normalizations of Data, 134 9.4 Calculation of Assay Statistics, 135 9.5 Data Analysis: Hit Selection, 138 9.6 IC 50 Determinations, 139 9.7 Conclusions, 143 Key Points, 143 Further Reading, 143 References, 144 10 Analyzing Cell-Level Data 145 Steven A. Haney, Lin Guey, and Arijit Chakravarty 10.1 Introduction, 145 10.2 Understanding General Statistical Terms and Concepts, 146 10.3 Examining Data, 149 10.4 Developing a Data Analysis Plan, 155 10.5 Cell-Level Data Analysis: Comparing Distributions Through Inferential Statistics, 158 10.6 Analyzing Normal (or Transformed) Data, 159 10.7 Analyzing Non-Normal Data, 160 10.8 When to Call For Help, 162 10.9 Conclusions, 162 Key Points, 162 Further Reading, 163 References, 163 SECTION IV ADVANCED WORK 165 11 Designing Robust Assays 167 Arijit Chakravarty, Douglas Bowman, Anthony Davies, Steven A. Haney, and Caroline Shamu 11.1 Introduction, 167 11.2 Common Technical Issues in High Content Assays, 167 11.3 Designing Assays to Minimize Trouble, 172 11.4 Looking for Trouble: Building in Quality Control, 177 11.5 Conclusions, 179 Key Points, 180 Further Reading, 180 References, 180 12 Automation and Screening 181 John Donovan, Arijit Chakravarty, Anthony Davies, Steven A. Haney, Douglas Bowman, John Ringeling, and Ben Knight 12.1 Introduction, 181 12.2 Some Preliminary Considerations, 181 12.3 Laboratory Options, 183 12.4 The Automated HCS Laboratory, 186 12.5 Conclusions, 192 Key Points, 192 Further Reading, 193 13 High Content Analysis for Tissue Samples 195 Kristine Burke, Vaishali Shinde, Alice McDonald, Douglas Bowman, and Arijit Chakravarty 13.1 Introduction, 195 13.2 Design Choices in Setting Up a High Content Assay in Tissue, 196 13.3 System Configuration: Aspects Unique to Tissue-Based HCS, 199 13.4 Data Analysis, 203 13.5 Conclusions, 207 Key Points, 207 Further Reading, 207 References, 208 SECTION V HIGH CONTENT ANALYTICS 209 14 Factoring and Clustering High Content Data 211 Steven A. Haney 14.1 Introduction, 211 14.2 Common Unsupervised Learning Methods, 212 14.3 Preparing for an Unsupervised Learning Study, 218 14.4 Conclusions, 228 Key Points, 228 Further Reading, 228 References, 229 15 Supervised Machine Learning 231 Jeff Palmer and Arijit Chakravarty 15.1 Introduction, 231 15.2 Foundational Concepts, 232 15.3 Choosing a Machine Learning Algorithm, 234 15.4 When Do You Need Machine Learning, and How Do You Use IT?, 243 15.5 Conclusions, 244 Key Points, 244 Further Reading, 244 Appendix A Websites and Additional Information on Instruments, Reagents, and Instruction 247 Appendix B A Few Words About One Letter: Using R to Quickly Analyze HCS Data 249 Steven A. Haney B.1 Introduction, 249 B.2 Setting Up R, 250 B.3 Analyzing Data in R, 253 B.4 Where to Go Next, 261 Further Reading, 263 Appendix C Hypothesis Testing for High Content Data: A Refresher 265 Lin Guey and Arijit Chakravarty C.1 Introduction, 265 C.2 Defining Simple Hypothesis Testing, 266 C.3 Simple Statistical Tests to Compare Two Groups, 269 C.4 Statistical Tests on Groups of Samples, 276 C.5 Introduction to Regression Models, 280 C.6 Conclusions, 285 Key Concepts, 286 Further Reading, 286 GLOSSARY 287 TUTORIAL 295 INDEX 323.
  • (source: Nielsen Book Data)9780470624562 20160618
Using a collaborative and interdisciplinary author base with experience in the pharmaceutical industry and academia, this book is a practical resource for high content (HC) techniques. Instructs readers on the fundamentals of high content screening (HCS) techniques Focuses on practical and widely-used techniques like image processing and multiparametric assays Breaks down HCS into individual modules for training and connects them at the end Includes a tutorial chapter that works through sample HCS assays, glossary, and detailed appendices.
(source: Nielsen Book Data)9780470624562 20160618
Book
1 online resource (767 p.)
  • Front Cover; Medicinal Chemistry of Anticancer Drugs; Copyright; Contents; Foreword; Preface; Abbreviations; Chapter 1: General Aspects of Cancer Chemotherapy; 1. Introduction: Some General Comments About Cancer; 2. Tumorigenesis and Oncogenes: Pharmacogenomics; 3. Early Diagnosis of Cancer and Its Therapeutic Relevance; 4. A Brief History of Cancer Chemotherapy; 5. General Comments About Anticancer Drug Discovery; 6. Combination Therapy and Personalized Anticancer Treatments; 7. Natural Products in Cancer Chemotherapy; 8. A Brief Comment About Cancer Nanotechnology
  • 9. Summary of FDA-Approved Anticancer DrugsReferences; Chapter 2: Antimetabolites That Interfere with Nucleic Acid Biosynthesis; 1. Introduction; 2. Inhibitors of the Biosynthesis of Uridylic Acid; 3. Inhibitors of Ribonucleotide Reductase; 3.1. Structure and Catalytic Cycle of Ribonucleotide Reductase; 3.2. Gallium Salts and Complexes; 3.3. Radical Scavengers; 3.4. Substrate Analogs as Ribonucleotide Reductase Inhibitors; 3.5. Allosteric Inhibition of Ribonucleotide Reductase via Inhibition of Purine Nucleoside Phosphorylase; 4. Inhibitors of the Biosynthesis of Thymidilic Acid
  • 4.1. Thymidylate Synthase4.2. 5-Fluorouracil and Floxuridine; 4.3. 5-Fluorouracil Prodrugs; 4.4. Modulation of 5-Fluorouracil Activity; 4.4.1. Decreased Degradation of 5-FU; 4.4.2. Enhancement of the Inhibition of Thymidylate Synthase by 5-FU; 4.4.3. Enhancement of 5-FU Activation; 4.5. Trifluridine; 4.6. Folate-Based Thymidylate Synthase Inhibitors; 5. Inhibitors of Dihydrofolate Reductase; 5.1. Classical DHFR Inhibitors; 5.2. Nonclassical (Lipophilic) DHFR Inhibitors; 6. Inhibitors of the De Novo Purine Biosynthesis Pathway; 6.1. Inhibitors of PRPP Amidotransferase
  • 6.2. Inhibitors of Glycinamide Ribonucleotide Formyltransferase6.3. Inhibitors of Phosphoribosylformylglycinamidine Synthetase; 6.4. Inhibitors of 5-Aminoimidazole-4-Carboxamide Ribonucleotide Formyltransferase; 6.5. Thiopurines and Related Compounds; 7. Inhibitors of Adenosine Deaminase; 8. Inhibitors of Late Stages in DNA Synthesis; 8.1. Pyrimidine Nucleosides; 8.2. Purine Nucleosides; 9. Antimetabolite Enzymes; References; Chapter 3: Anticancer Drugs That Modulate Hormone Action; 1. Introduction; 2. Estrogens and Their Involvement in Carcinogenesis; 3. Antiestrogens as Antitumor Drugs
  • 3.1. Nonsteroidal Antiestrogens (Selective Estrogen Receptor Modulators)3.2. Steroidal Antiestrogens; 4. Aromatase Inhibitors; 4.1. Aromatase Mechanism of Action; 4.2. Steroidal Aromatase Inhibitors (Type I Inhibitors); 4.3. C-19 Modified Substrate Analogs; 4.4. 4-Hydroxyandrostenedione Derivatives; 4.5. Steroids with Additional Unsaturations at the A and B Rings; 4.6. Structure-Activity Relationships in Steroidal Aromatase Inhibitors; 4.7. Nonsteroidal Aromatase Inhibitors (Type II); 5. Steroid Sulfatase Inhibitors; 6. Androgen-Related Antitumor Agents; 6.1. Antiandrogens
Medicinal Chemistry of Anticancer Drugs, Second Edition, provides an updated treatment from the point of view of medicinal chemistry and drug design, focusing on the mechanism of action of antitumor drugs from the molecular level, and on the relationship between chemical structure and chemical and biochemical reactivity of antitumor agents. Antitumor chemotherapy is a very active field of research, and a huge amount of information on the topic is generated every year. Cytotoxic chemotherapy is gradually being supplemented by a new generation of drugs that recognize specific targets on the surface or inside cancer cells, and resistance to antitumor drugs continues to be investigated. While these therapies are in their infancy, they hold promise of more effective therapies with fewer side effects. Although many books are available that deal with clinical aspects of cancer chemotherapy, this book provides a sorely needed update from the point of view of medicinal chemistry and drug design. * Presents information in a clear and concise way using a large number of figures* Historical background provides insights on how the process of drug discovery in the anticancer field has evolved* Extensive references to primary literature.
(source: Nielsen Book Data)9780444626493 20160618
Book
1 online resource (xi, 240 pages) : illustrations (some color).
  • Preface.- List of Contributors.- Engineering G Protein-Coupled Receptors for Drug Design-- M. Congreve et al.- Structural Insights into Activation and Allosteric Modulation of G Protein-Coupled Receptors-- A.C. Kruse.- Epigenetic Drug Discovery-- Chun-wa Chung.- Crystallography and Biopharmaceuticals-- R. Pauptit.- Structural Chemistry and Molecular Modeling in the Design of DPP4 Inhibitors-- G. Scapin.- Considerations for Structure-Based Drug Design Targeting HIV-1 Reverse Transcriptase-- E. Arnold et al.-Protein-Ligand Interactions as the Basis for Drug Action-- G. Klebe.- The Protein Data Bank: Overview and Tools for Drug Discovery-- H. M. Berman et al.- Small Molecule Crystal Structures in Drug Discovery-- C. Groom.- Protein Aggregation and its Prediction-- R. Grana-Montes, S.Ventura.- Importance of Protonation States for the Binding of Ligands to Pharmaceutical Targets-- A. Podjarny, E. Howard.- Protein-Protein Interactions: Structures and Druggability-- D.B. Ascher et al.- Achieving High Quality Ligand Chemistry in Protein-Ligand Crystal Structures for Drug Design-- O.S. Smart, G. Bricogne.- Molecular Obesity, Potency and Other Addictions in Drug Discovery-- M.M. Hann.- Adventures in Small Molecule Fragment Screening by X-ray Crystallography for Drug Discovery-- J.D. Bauman et al.- Structure-Based Drug Design to Perturb Function of a tRNA-Modifying Enzyme by Active Site and Protein-Protein Interface Inhibition-- G. Klebe.- Molecular Interaction Analysis for Discovery of Drugs Targeting Enzymes and for Resolving Biological Function-- U.H. Danielson.
  • (source: Nielsen Book Data)9789401797184 20160618
The present work offers a snapshot of the state-of-the-art of crystallographic, analytical, and computational methods used in modern drug design and development. Topics discussed include: drug design against complex systems (membrane proteins, cell surface receptors, epigenetic targets, and ribosomes); modulation of protein-protein interactions; the impact of small molecule structures in drug discovery and the application of concepts such as molecular geometry, conformation, and flexibility to drug design; methodologies for understanding and characterizing protein states and protein-ligand interactions during the drug design process; and monoclonal antibody therapies. These methods are illustrated through their application to problems of medical and biological significance, such as viral and bacterial infections, diabetes, autoimmune disease, and CNS diseases. As approaches to drug discovery have changed over time, so have the methodologies used to solve the varied, new, and difficult problems encountered in drug discovery. In recent years we have seen great progress in the fields of genetics, biology, chemistry, and medicine, but there are still many unmet medical needs, from bacterial infections to cancer to chronic maladies, that require novel, different, or better therapies. This work will be of interest to researchers and policy makers interested in the latest developments in drug design.
(source: Nielsen Book Data)9789401797184 20160618

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