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E-grāmata: Combinatorial Library Design and Evaluation: Principles, Software, Tools, and Applications in Drug Discovery

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  • Formāts: 648 pages
  • Izdošanas datums: 26-Jun-2001
  • Izdevniecība: CRC Press Inc
  • Valoda: eng
  • ISBN-13: 9781482270761
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Combinatorial Library Design and Evaluation: Principles, Software, Tools, and Applications in Drug DiscoveryPalielināt
  • Formāts: 648 pages
  • Izdošanas datums: 26-Jun-2001
  • Izdevniecība: CRC Press Inc
  • Valoda: eng
  • ISBN-13: 9781482270761
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Contributors from academia and industry in the US and Europe trace the latest advances in rational drug discovery and combinatorial library design, covering basic principles, design strategies, methodologies, software tools and algorithms, and applications. Focus is on fundamentals of pharmacophore modeling and 3D Quantitative Structure- Activity Relationships (QSAR), classical QSAR, and target protein structure-based design methods. Specific topics include fast continuum electrostatics methods for structure-based ligand design, knowledge- based approaches for the design of small-molecule libraries for drug discovery, relative and absolute diversity analysis of combinatorial libraries, and design of combinatorial libraries that mimic biological motifs. The editors are research scientists in the private sector. Annotation c. Book News, Inc., Portland, OR (booknews.com)
Preface iii Contributors xi PART I INTRODUCTION Library Design Concepts and Implementation Strategies 1(50) Doug W. Hobbs Tao Guo PART II DESIGN PRINCIPLES Fundamentals of Pharmacophore Modeling in Combinatorial Chemistry 51(22) Arup K. Ghose Vellarkad N. Viswanadhan John J. Wendoloski Quantitative Structure-Activity Relationship (QSAR): A Versatile Tool in Drug Design 73(58) Asim Kumar Debnath Quantitative Structure-Activity Relationships (QSAR): A Review of 3D QSAR 131(26) Gordon M. Crippen Scott A. Wildman Binding Energy Landscapes of Ligand-Protein Complexes and Molecular Docking: Principles, Methods, and Validation Experiments 157(40) Gennady M. Verkhivker Djamal Bouzida Daniel K. Gehlhaar Paul A. Rejto Sandra Arthurs Anthony B. Colson Stephan T. Freer Veda Larson Brock A. Luty Tami Marrone Peter W. Rose Fast Continuum Electrostatics Methods for Structure-Based Ligand Design 197(36) Catherine Tenette-Souaille Nicolas Budin Nicolas Majeux Amedeo Caflisch Qvo Vadis, Scoring Functions? Toward an Integrated Pharmacokinetic and Binding Affinity Prediction Framework 233(34) Tudor I. Opera Ismael Zamora Peder Svensson PART III CURRENT METHODS AND SOFTWARE TOOLS Knowledge-Based Approaches for the Design of Small-Molecule Libraries for Drug Discovery 267(24) Vellarkad N. Viswanadhan Arup K. Ghose Alex Kiselyov John J. Wendoloski John N. Weinstein Druglikeness Profiles of Chemical Libraries 291(10) Jens Sadowski Tools for Designing Diverse, Druglike, Cost-Effective Combinatorial Libraries 301(36) Robert D. Brown Moises Hassan Marvin Waldman Relative and Absolute Diversity Analysis of Combinatorial Libraries 337(26) Robert D. Clark Rational Combinatorial Library Design and Database Mining Using Inverse QSAR Approach 363(16) Alexander Tropsha Dissimilarity-Based Compound Selection for Library Design 379(20) Valerie J. Gillet Peter Willett Pharmacophore-Based Approaches to Combinatorial Library Design 399(30) Andrew C. Good Jonathan S. Mason Darren V. S. Green Andrew R. Leach High Throughput Conformational Sampling and Fuzzy Similarity Metrics: A Novel Approach to Similarity Searching and Focused Combinatorial Library Design and Its Role in the Drug Discovery Laboratory 429(44) Dragos Horvath PART IV APPLICATIONS Applications of Cell-Based Diversity Methods to Combinatorial Library Design 473(30) Dora Schnur Prabha Venkatarangan Structure-Based Combinatorial Library Design and Screening: Application of the Multiple Copy Simultaneous Search Method 503(28) Diane Joseph-McCarthy Genetic Algorithm-Directed Lead Generation 531(32) Jasbir Singh Adi M. Treasurywala Enhancing the Drug Discovery Process by Integration of Structure-Based Drug Design and Combinatorial Synthesis 563(42) Donatella Tondi Maria Paola Costi Design of Structural Combinatorial Libraries That Mimic Biological Motifs 605(20) Hanoch Senderowitz Rakefet Rosenfeld Index 625
Ghose, Arup; Viswanadhan, Vellerkad
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