Chemoinformatics in drug discovery
By: edited by Tudor I. Oprea.
Contributors: Oprea, Tudor I.
Series: Methods and principles in medicinal chemistry -- v. 23
Publisher: Wiley-VCH; Wiley-Interscience
Published: 2005
Place of publication: Weinheim; [Great Britain]
Language: eng
Number of pages: 493
Subjects: Drugs -- Design; Cheminformatics; Drug Design; Chemistry, Pharmaceutical
Description: Demonstrating what can be achieved by harnessing the power of cheminformatics algorithms for the drug discovery process, this title features contributions from some of the leading experts in the field.
Notes: Includes bibliographical references and index.
Table of contents: title: Introduction to chemoinformatics in drug discovery: a personal view.; title: Chemoinformatics in lead discovery.; title: Computational chemistry, molecular complexity and screening set design.; title: Algorithmic engines in virtual screening.; title: Strengths and limitations of pharmacophore-based virtual screening.; title: Enhancing hit quality and diversity within assay throughput constraints.; title: Structure modification in chemical databases.; title: Rational design of GPCR-specific combinational libraries based on the concept of privileged substructures.; title: A practical strategy for directed compound acquisition.; title: Efficient strategies for lead optimization by simultaneously addressing affinity, selectivity, and pharmacokinetic parameters.; title: Chemoinformatic tools for library design and the hit-to-lead process: a user's perspective.; title: Application of predictive QSAR models to database mining.; title: Drug discovery in academia: a case study.