Title Chemoinformatics : concepts, methods, and tools for drug discovery / edited by Jürgen Bajorath

Published Totowa, N.J. : Humana Press, ©2004

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Description 1 online resource (xiii, 524 pages) : illustrations Series Methods in molecular biology ; v. 275 Methods in molecular biology (Clifton, N.J.) ; v. 275 Contents Molecular similarity measures / G.M. Maggiora and V. Shanmugasundaram -- Evaluation of molecular similarity and molecular diversity methods using biological activity data / P. Willett -- A web-based chemoinformatics system for drug discovery / S.D. Bembenek [and others] -- Application of chemoinformatics to high-throughput screening: Practical considerations / C.N. Parker and S.K. Schreyer -- Strategies for the identification and generation of informative compound sets / M.S. Lajiness and V. Shanmugasundaram -- Methods for applying the quantitative structure-activity relationship paradigm / E.X. Esposito, A.J. Hopfinger and J.D. Madura -- D-logp: An alignment-free 3d description of local lipophilicity for qsar studies / J. Gomar [and others] -- Derivation and applications of molecular descriptors based on approximate surface area / P. Labute -- Cell-based partitioning / L. Xue, F.L. Stahura and J. Bajorath -- Partitioning in binary-transformed chemical descriptor spaces / J.W. Godden and J. Bajorath -- Comparison of methods based on diversity and similarity for molecule selection and the analysis of drug discovery data / R.L. Lam and W.J. Welch -- Using recursive partitioning analysis to evaluate compound selection methods / S.S. Young and D.M. Hawkins -- Designing combinatorial libraries optimized on multiple objectives / V.J. Gillet -- Approaches to target class combinatorial library design / D. Schnur [and others] -- Simulated annealing: An effective stochastic optimization approach to computational library design / W. Zheng -- Genetic algorithms for classification of olfactory stimulants / B.K. Lavine [and others] -- How to describe chirality and conformational flexibility / G.M. Crippen -- Novel scoring methods in virtual ligand screening / D. Pick -- Prediction of drug-like molecular properties: Modeling cytochrome p450 interactions / M. Jalaie [and others] Summary In the post-genomic era, the role informatics technologies plays in chemical and pharmaceutical research has become increasingly important in data management and lead-compound identification. In Chemoinformatics: Concepts, Methods, and Tools for Drug Discovery, well-recognized pioneers and investigators from diverse professional environments survey the key concepts in the field, describe cutting-edge methods, and provide exemplary pharmaceutical applications. The authors explain the theory behind the crucial concepts of molecular similarity and diversity, describe the challenging efforts to use chemoinformatics approaches to virtual and high-throughput screening, and illuminate the latest developments in multidimensional QSAR analysis. Other topics of interest include the use of partitioning algorithms and classification methods for analyzing large compound databases, screening sets, and virtual screening for active molecules; different approaches to target class-specific library design; the generation of novel classes of molecular descriptors; and Web-based tools for chemical database access and management. Also presented are different methods for describing molecular chirality and conformational parameters and for predicting the drug-like character and basic ADME properties of compounds based on modeling their putative interactions with cytochrome P450 isoforms. State-of-the-art and user-friendly, Chemoinformatics: Concepts, Methods, and Tools for Drug Discovery illuminates the conceptual and methodological diversity of this rapidly evolving field and offers instructive examples of cutting-edge applications in the drug discovery process Bibliography Includes bibliographical references and index Notes English Print version record In Springer Protocols Subject Cheminformatics. Drugs -- Design. Drug Design Chemistry, Pharmaceutical -- methods Combinatorial Chemistry Techniques -- methods Computer-Aided Design -- trends Cheminformatics MEDICAL -- Drug Guides. MEDICAL -- Pharmacology. MEDICAL -- Pharmacy. MEDICAL -- Nursing -- Pharmacology. Drugs -- Design Cheminformatics Genre/Form Laboratory manuals. Manuels de laboratoire. Form Electronic book Author Bajorath, Jürgen ISBN 9781592598021 1588292614 9781588292612 1592598021 128036002X 9781280360022 9786610360024 6610360022

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