Chemoinformatics in Drug Discovery
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Chemoinformatics in Drug Discovery

Chemoinformatics in Drug Discovery


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About the Book

This handbook provides the first-ever inside view of today's integrated approach to rational drug design. Chemoinformatics experts from large pharmaceutical companies, as well as from chemoinformatics service providers and from academia demonstrate what can be achieved today by harnessing the power of computational methods for the drug discovery process. With the user rather than the developer of chemoinformatics software in mind, this book describes the successful application of computational tools to real-life problems and presents solution strategies to commonly encountered problems. It shows how almost every step of the drug discovery pipeline can be optimized and accelerated by using chemoinformatics tools - from the management of compound databases to targeted combinatorial synthesis, virtual screening and efficient hit-to-lead transition. An invaluable resource for drug developers and medicinal chemists in academia and industry.

Table of 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

About the Author :
Tudor I. Oprea is Professor of Biochemistry and Molecular Biology and Chief, Division of Biocomputing at the University of New Mexico School of Medicine, Albuquerque (USA). He was born in Timisoara (Romania) where he did all his studies including his Ph.D. thesis under the supervision of Francisc Schneider. He was a post doctoral fellow at Washington University with Garland Marshall, and Los Alamos National Laboratory with Angel Garcia. He worked six years at AstraZeneca in Sweden, before moving to New Mexico as full Professor in 2002. He received the Hansch Award from the QSAR and Modeling Society in 2002. He is interested in chemoinformatics, virtual screening, QSAR, and lead and drug discovery.

Review :
" truly a delightful beginning and ending to a thoroughly superb reading that is worth the price of admission." (Journal of the American Chemical Society, October 26, 2005) " a unique and richly erudite text premised on a sub layer of the scientific process " (Electric Review, November/December 2005) a well written, up to date, and practical book for medicinal chemists and computational chemists working in drug discovery. (Journal of Medical Chemistry, Vol 48 (19) 2005) "This book will be of interest to professionals in the pharmaceutical industry as well as students of pharmacy, medicine, or life sciences and others interested in drug discovery." (Journal of Natural Products, August 2005)


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Product Details
  • ISBN-13: 9783527603749
  • Publisher: Wiley-VCH Verlag GmbH
  • Publisher Imprint: Wiley-VCH Verlag GmbH
  • Language: English
  • Weight: 10 gr
  • ISBN-10: 3527603743
  • Publisher Date: 19 May 2005
  • Binding: Other digital
  • No of Pages: 515


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