Chemoinformatics in Drug Discovery demonstrates what can be achieved today by harnessing the power of chemoinformatics algorithms for the drug discovery process.

Chemoinformatics in Drug Discovery is an invaluable resource for drug developers and medicinal chemists in academia and industry.

Contents

1. Virtual Screening
   • Chemoinformatics in Lead Discovery
   • Computational Chemistry, Molecular Complexity and Screening Set Design
   • Algorithmic Engines in Virtual Screening
   • Strengths and Limitations of Pharmacophore-Based Virtual Screening

2. Hit and Lead Discovery
   • Enhancing Hit Quality and Diversity Within Assay Throughput Constraints
   • Molecular Diversity in Lead Discovery: From Quantity to Quality
   • In Silico Lead Optimization

3. Databases and Libraries
   • WOMBAT: World of Molecular Bioactivity
   • Cabinet
   • Chemical And Biological Informatics Network
   • Structure Modification in Chemical Databases
   • Rational Design of GPCR-specific Combinational Libraries Based on the Concept of Privileged Substructures

4. Cheminformatics Applications
   • A Practical Strategy for Directed Compound Acquisition
   • Efficient Strategies for Lead Optimization
   • Chemoinformatic Tools for Library Design and the Hit-to-Lead Process: A User's Perspective
   • Application of Predictive QSAR Models to Database Mining
   • Drug Discovery in Academia—a Case Study

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ORDER NOW Chemoinformatics in Drug Discovery edited by Tudor I. Oprea 2005 • 493 pages • $239.00 + shipping Texas residents please add 6.75 % sales tax