Z513733
Aldrich
Combinatorial Library Design and Evaluation: Principles, Software Tools, and Applications in Drug Discovery
| ISBN-10: | 0-8247-0487-8 |
| ISBN-13: | 978-0-8247-0487-2 |
Description
| General description | This book traces the latest advances in rational drug discovery and combinatorial library design, covering basic principles, design strategies, methodologies, software tools and algorithms, and applications. 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. |
Properties
| publication info | A.K. Ghose and V.N. Viswanadhan, ed., Marcel Dekker, 2001, 648 pp., hard cover |
Table Of Contents
| Table of Contents | INTRODUCTION Library Design Concepts and Implementation Strategies DESIGN PRINCIPLES Fundamentals of Pharmacophore Modeling for Combinatorial Chemistry Quantitative Structure-Activity Relationship (QSAR)—A Versatile Tool in Drug Design Quantitative Structure-Activity Relationships (QSAR): A Review of 3D QSAR Binding Energy Landscapes of Ligand–Protein Complexes and Molecular Docking: Principles, Methods, and Validation Experiments Fast Continuum Electrostatics Methods for Structure-Based Ligand Design Quo Vadis, Scoring Functions? Toward an Integrated Pharmacokinetic and Binding Affinity Prediction Framework CURRENT METHODS AND SOFTWARE TOOLS Knowledge-Based Approaches for the Design of Small Molecule Libraries for Drug Discovery Drug-Likeness Profiles of Chemical Libraries Tools for Designing Diverse, Drug-Like, Cost-Effective Combinatorial Libraries Relative and Absolute Diversity Analysis of Combinatorial Libraries Rational Combinatorial Library Design and Database Mining Using Inverse QSAR Approach Dissimilarity-Based Compound Selection for Library Design Pharmacophore-Based Approaches to Combinatorial Library Design 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 APPLICATIONS Applications of Cell-Based Diversity Methods to Combinatorial Library Design Structure Based Combinatorial Library Design and Screening: Applications of the Multiple Genetic Algorithm-Directed Lead Generation Enhancement of the Drug Discovery Process by Integration of Structure-Based Drug Design and Combinatorial Synthesis Design of Structural Combinatorial Libraries that Mimic Biological Motifs |
