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xi, 220 pages : illustrations ; 24 cm.
Science Library (Li and Ma)
xxxvi, 307 p. : ill. ; 25 cm. + 1 CD-ROM (4 3/4 in.)
  • Preface. Acknowledgements. About the Author. Symbols Used in This Book. Book Abstract. 1. Introduction. Part I: The Drug Design Process. 2. Properties that Make a Molecule a Good Drug. 3. Target Identification. 4. Target characterization. 5. The Drug Design Process for a Known Protein target. 6. The Drug Design Process for an Unknown target. 7. Drug Design for Other targets. 8. Compound Library Design. Part II: computational Tools and Techniques. 9. Homology Model Building. 10. Molecular Mechanics. 11. Protein Folding. 12. Docking. 13. Pharmacophore Models. 14. QSAR. 15. 3D-QSAR. 16. Quantum Mechanics in Drug Design. 17. De novo and Other AI Techniques. 18. Cheminformatics. 19. ADMET. 20. Multiobjective Optimization. 21. Automation of Tasks. Part III: Related Topics. 22. Bioinformatics. 23. Simulations at the Cellular and Organ Level. 24. Synthesis Route Prediction. 25. Proteomics. 26. Prodrug Approaches. 27. Future Developments in Drug design. Appendix: About the CD. Glossary. Index.
  • (source: Nielsen Book Data)9780470126851 20160528
There has been a great surge in the usage of computational drug design techniques over the past 20 years. Filling the need for an easily understood, nonmathematical text on drug design, "Computational Drug Design" explores the wide range of computational techniques available for the drug design process, and puts them in the framework of the drug design process. This valuable learning source provides students, computational chemists, organic, medicinal and pharmaceutical chemists, and biochemists with a solid perspective on the entire breadth of the field.
(source: Nielsen Book Data)9780470126851 20160528
x, 552 p., [4] p. of plates : ill. (some col.) ; 24 cm.
Science Library (Li and Ma)
vii, 288 p. : ill. ; 24 cm.
Green Library
1 online resource (xiii, 550 pages) : illustrations (some color).
  • 1 Hybrid QM/MM Methods: Treating Electronic Phenomena in Very Large Molecular Systems.- 2 Structure, Thermodynamics and Energetics of Drug-DNA Interactions: Computer Modeling and Experiment.- 3 Formation of DNA Lesions, Its Prevention and Repair.- 4 DNA dependent DNA Polymerases as Targets for Low-Weight Molecular Inhibitors: State of Art and Prospects of Rational Design.- 5 Molecular structures, relative stability, and proton affinities of nucleotides: Broad view and novel findings.- 6 Quantum Chemical Approaches in Modeling the Structure of Quadruplex DNA and Its Interaction with Metal Ions and Small Molecules.- 7 Density Functional Theory Calculations of Enzyme-Inhibitor Interactions in Medicinal Chemistry and Drug Design.- 8 Molecular Dynamics Simulations of Lipid Bilayers with Incorporated Peptides.- 9 Polyphenol Glycosides as Potential Remedies in Kidney Stones Therapy. Experimental Research Supported by Computational Studies.- 10 Quantum-Chemical Investigation of Epoxidic Compounds Transformation. Application for In Vitro and In Vivo Processes Modeling.- 11 Computational Toxicology in Drug Discovery: opportunities and limitations.- 12 Consensus Drug Design Using it Microcosm.- 13 Continuous Molecular Fields Approach Applied to Structure-Activity Modeling.- 14 Quantitative Structure-Pharmacokinetic Relationships of Drugs within the Framework of Biopharmaceutics Classification System by Using Simplex Representation of Molecular Structure.- 15 (How to) Profit from Molecular Dynamics-based Ensemble Docking.- 16 Cheminformatics on Crossroad of Eras.
  • (source: Nielsen Book Data)9789401792561 20160618
The proposed volume provides both fundamental and detailed information about the computational and computational-experimental studies which improve our knowledge of how leaving matter functions, the different properties of drugs (including the calculation and the design of new ones), and the creation of completely new ways of treating numerical diseases. Whenever it is possible, the interplay between theory and experiment is provided. The book features computational techniques such as quantum-chemical and molecular dynamic approaches and quantitative structure-activity relationships. The initial chapters describe the state-of-the art research on the computational investigations in molecular biology, molecular pharmacy, and molecular medicine performed with the use of pure quantum-chemical techniques. The central part of the book illustrates the status of computational techniques that utilize hybrid, so called QM/MM approximations as well as the results of the QSAR studies which now are the most popular in predicting drugs' efficiency. The last chapters describe combined computational and experimental investigations.
(source: Nielsen Book Data)9789401792561 20160618
1 electronic text (xiv, 222 p.) : ill.
  • Computer-aided drug design (CADD) ; Drug delivery systems ; Bioinformatics of drug molecules and databases ; Lipase- and esterase-mediated drugs and drug intermediates ; Pharmacokinetics and pharmacodynamics in drugs ; Biomarkers, biosensors, and robotics in medicine ; Biomedical instrumentation.
This title cover the latest breakthroughs in computer-aided drug design and deliver. This definitive text provides in-depth information on computer-assisted techniques for discovering, designing, and optimizing new, effective, and safe drugs. "Computer-Aided Drug Design and Delivery Systems" offers objective and quantitative data on the use and delivery of drugs in humans. Enabling technologies such as bioinformatics, pharmacokinetics, biosensors, robotics, and bioinstruments are thoroughly discussed in this innovative work. Coverage includes: Computer-aided drug design (CADD); drug delivery systems; bioinformatics of drug molecules and databases; lipase - and esterase-mediated drugs and drug intermediates; pharmacokinetics and pharmacodynamics of drugs; biomarkers, biosensors, and robotics in medicine; and, biomedical instrumentation.
(source: Nielsen Book Data)9780071701242 20160613
xiv, 794 p., [20] p. of plates : ill. (some col.) ; 27 cm.
Observing computational chemistry's proven value to the introduction of new medicines, this reference offers the techniques most frequently utilized by industry and academia for ligand design. Featuring contributions from more than fifty pre-eminent scientists, "Computational Medicinal Chemistry for Drug Discovery" surveys molecular structure computation, intermolecular behavior, ligand-receptor interaction, and modeling responding to market demands in its selection and authoritative treatment of topics. This book examines molecular mechanics, semi-empirical methods, wave function-based quantum chemistry, density functional theory, 3-D structure generation and hybrid methods.
(source: Nielsen Book Data)9780824747749 20160528
Science Library (Li and Ma)
xi, 276 p. : ill. (some col.) ; 24 cm.
Three-dimensional structural information often provides the key to discovering or designing bioactive molecules and compounds. This volume covers the principal computational techniques for processing three-dimensional structures of small molecules and compounds. It describes database construction and searching, analysis of structure-activity relationships by pharmacophore mapping and QSAR, prediction of biological potency of small molecules and compounds by QSAR and by docking to macromolecular targets. The book also includes a chapter on de novo design of ligands to fit a macromolecular target.
(source: Nielsen Book Data)9780841234901 20160528
SAL3 (off-campus storage)
v. : ill. (some col.) ; 26 cm.
SAL3 (off-campus storage)
xii, 493 p. : ill. ; 24 cm.
SAL3 (off-campus storage)
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 (xiv, 794 pages, [20] pages of plates : illustrations (some color) ; 27 cm)
Medical Library (Lane)
1 online resource (1 streaming video file (34 min.) : color, sound).
  • Contents: Bioisosteres and scaffold hopping
  • Analogue-by-catalogue
  • Virtual library design
  • Homology modelling
  • Pharmacophore elucidation and searching
  • Virtual ligand docking.
1 volume : illustrations.
343 p.
  • Part 1 3D-QSAR - the integration of QSAR with molecular modelling: chemometrics and molecular modelling--3D QSAR methods--GOLPE - philosophy and applications in 3D QSAR. Part 2 Rational use of chemical and sequence databases: molecular similarity analysis - applications in drug discovery-- clustering of chemical structure databases for compound selection-- receptor mapping and phylogenetic clustering. Part 3 Advanced statistical techniques: continuum regression - a new algorithm for the prediciton of biological activity-- molecullar taxonomy by correspondence factorial analysis (CFA)-- analysis of embedded data - k-nearest neighbour and single class distinction-- quantitative analysis of structure-activity-class relationships by (Fuzzy) adaptive least squares-- alternating conditional expectations in QSAR. Part 4 Neural networks and expert systems in molecular design: neural networks - a tool for drug design-- rule induction applied to the derivation of quantitative structure-activity relationships.
  • (source: Nielsen Book Data)9783527292486 20160527
Drug discovery is extremely expensive and time consuming. This handbook outlines computational methods of drug discovery and design, showing how they are applied and the pitfalls to avoid. Practical examples are used to illustrate the scope and limitations of each method with an emphasis on making the industrial process more efficient in terms of cost and time.
(source: Nielsen Book Data)9783527292486 20160527 Wiley Online Library
SAL3 (off-campus storage)
1 online resource (xii, 463 pages) : illustrations
  • Contents: Introduction.- Comparison of Two Samples.- The Linear Regression Model.- Single-Factor Experiments with Fixed and Random Effects.- More Restrictive Designs.- Multifactor Experiments.- Repeated Measures Model.- Cross-Over Design.- Statistical Analysis of Incomplete Data.- Models for Categorical Response.
  • (source: Nielsen Book Data)9783790808735 20160616
This textbook gives a representation of the design and analysis of experiments, that comprises the aspects of classical theory for continuous response and of modern procedures for categorical response, and especially for correlated categorical response. Complex designs for, for example, cross-over and repeated measures, are included. Thus, it should be a useful book for statisticians in the pharmaceutical industry, as well as for clinical research in medicine and dentistry.
(source: Nielsen Book Data)9783790808735 20160616
This book is a translation of the up-dated version of my German textbook that was written parallel to my lecture "Design of Experiments" which I held at the University of Munich. It was often called to my attention by statisticians in the pharmaceutical in- dustry, that there is a need for a summarizing and standardized representation of the design and analysis of experiments, that includes the different aspects of classical theory for continuous response and of modern procedures for categori- cal and especially correlated response, as well as more complex designs, as for example cross-over and repeated measures. My staff and graduate students played an essential part in the preparation of the manuscript. They wrote the text in well-tried precision (Andreas Fie- ger), worked out examples (Andreas Fieger, Christian Kastner), and prepared several sections in this book (Ulrike Feldmeier, Sabina Illi, Elke Ortmann, An- drea Schopp, Irmgard Strehler, Christian Kastner, Oliver Loch). I am appreciative of the efforts of those who assisted in the preparation of the English version. In particular, I would like to thank Sabina Illi and Oliver Loch, as well as V.K. Srivastava (University of Lucknow, India) for their careful reading of the English version and invaluable suggestions.
(source: Nielsen Book Data)9783642525001 20160619
1 online resource (1 streaming video file (32 min.) : color, sound).
  • Contents: Graph theory and molecular structure representations
  • Molecular descriptors
  • High-throughput and virtual screening
  • Clustering and diversity selection methods
  • QSAR: quantitative structure-activity relationship models
  • Multiobjective de novo design.

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