Oprea, Tudor I. (ed.) Chemoinformatics in Drug Discovery Methods and Principles in Medicinal Chemistry (Volume 23) Edited by Mannhold, Raimund / Kubinyi, Hugo / Folkers, Gerd
1. Edition - January 2005 205.- Euro 2005. XXII, 493 Pages, Hardcover 149 Fig. (21 Colored Fig.), 39 Tab. - Handbook/Reference Book - ISBN-10: 3-527-30753-2 ISBN-13: 978-3-527-30753-1 - Wiley-VCH, Weinheim
Short description Chemoinformatics experts from large pharmaceutical as well as specialized startup companies demonstrate what can be achieved today by harnessing the power of chemoinformatics algorithms for the drug discovery process. An invaluable resource for drug developers and medicinal chemists in academia and industry.
From the contents Introduction
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
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
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
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
