Table Of ContentVIRTUAL SCREENING
Edited by Mutasem O. Taha
Virtual Screening
Edited by Mutasem O. Taha
Published by InTech
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Copyright © 2012 InTech
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First published March, 2012
Printed in Croatia
A free online edition of this book is available at www.intechopen.com
Additional hard copies can be obtained from [email protected]
Virtual Screening, Edited by Mutasem O. Taha
p. cm.
ISBN 978-953-51-0308-0
Contents
Preface VII
Part 1 Pharmacophore Modelling and QSAR
– A Powerful Combination for Virtual Screening 1
Chapter 1 Mixing Pharmacophore Modeling
and Classical QSAR Analysis
as Powerful Tool for Lead Discovery 3
Mutasem O. Taha
Part 2 GPUs in Virtual Screening –
Current State and Future Perspectives 17
Chapter 2 Recent Advances and Future Trend
on the Emerging Role of GPUs as Platforms
for Virtual Screening-Based Drug Discovery 19
Horacio Pérez-Sánchez, José M. Cecilia and José M. García
Part 3 Application Examples on Modeling Methods Implemented in
Virtual Screening 53
Chapter 3 CoMFA/CoMSIA and Pharmacophore Modelling
as a Powerful Tools for Efficient Virtual Screening:
Application to Anti-Leishmanial Betulin Derivatives 55
Leo Ghemtio, Yuezhou Zhang and Henri Xhaard
Chapter 4 Virtual Screening of Acetylcholinesterase Inhibitors 83
Chen Dan, Pan Ya-fei, Li Chuan-jun,
Xie Yun-feng and Jiang Yu-ren
Chapter 5 Computational Virtual Screening
Towards Designing Novel Anticancer Drugs 91
Po-Yuan Chen
Preface
Recent advances in drug discovery allowed access to powerful technologies that have
a prominent virtual screening component. One of the chief difficulties in using these
technologies is their requirement for interdisciplinary expertise in physical sciences,
life sciences, statistical analyses and computer science. Therefore, the purpose of
Virtual Screening is to help facilitate the employment of these new technologies in the
process of drug discovery.
This volume describes a group of virtual screening methods and techniques that are
used currently in modern drug discovery. The first section describes mixing
pharmacophore modeling with classical quantitative structure-activity relationship
(QSAR) analysis as powerful combination to enrich bioactivity among virtual screening
hits. The next part of the book tries to evaluate recent advances and future trends on the
emerging promising role of graphics processing units (GPUs) as platforms for virtual
screening-based drug discovery, in particular in molecular dynamics simulations. The
latter parts of the book discuss several examples on the use of virtual screening methods
based on combinations of pharmacophore modeling and Comparative Molecular Field
Analysis (CoMFA) or Comparative Molecular Similarity Indices Analysis (CoMSIA) for
the discovery of anticancer, anti-leshmanial and acetylcholineesterase inhibitory agents.
In each chapter, every effort has been made to incorporate detailed procedures,
including software and its use, related to these technologies.
Virtual Screening is directed to those interested in the different aspects of drug design
that include academicians (pharmacists, chemists), and scientists at pharmaceutical
companies.
In all, this book is designed to provide readers not only with the planned insightful
overview of key topics, but also with the customary ample supply of unfailing
reproducible step-by-step procedures for techniques described.
Dr. Mutasem O. Taha
Professor of Drug Design and Medicinal Chemistry, Dept. of Pharmaceutical Sciences,
Faculty of Pharmacy, University of Jordan,
Jordan
Part 1
Pharmacophore Modelling and QSAR
– A Powerful Combination for Virtual Screening
