Open Access Medical Books



Edited by Mutasem O. Taha .

108 pages .
Open Access .

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,



Part 1 Pharmacophore Modelling and QSAR – A Powerful Combination for Virtual Screening .

 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 .

 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 .

 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

 4 Virtual Screening of Acetylcholinesterase Inhibitors 83 Chen Dan, Pan Ya-fei, Li Chuan-jun,
Xie Yun-feng and Jiang Yu-ren

 5 Computational Virtual Screening Towards Designing Novel Anticancer Drugs 91 Po-Yuan Chen.

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Published by: younes younes - Saturday, March 30, 2013


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