In silico drug discovery and design

✍ Scribed by Markus A Lill

• Publisher: Future Science Ltd (Unitec House)
• Year: 2013
• Tongue: English
• Leaves: 231
• Series: Future Science Group
• Category: Library

✦ Synopsis

Computational methods have now evolved into sophisticated tools that are routinely used in industry and academia to develop and design drugs. The fifteen chapters of this book summarize the current status and recent developments in computer-aided drug-design methodology. The book is organized into four sections, with the first dedicated to current methods for identifying potential hits for target proteins and predicting the binding affinity between protein and ligands. The second section focuses on recent developments in ligand-based drug design methods, particularly those methods based on identifying similarities among known active compounds for use in predicting novel actives or scaffolds. The third section extends discussion toward the prediction of pharmacokinetic properties such as absorption, distribution, metabolism, excretion and toxicity of drugs. In the final section, some emerging trends in computer-aided drug-discovery are presented. The book provides a concise overview of current and emerging computer-aided drug-discovery technologies, including their successes and limitations, for developers and practitioners. It will also interest students eager to enter this exciting, highly interdisciplinary field of research.

✦ Table of Contents

In silico drug discovery and design / Markus A. Lill --
Molecular docking and structure-based virtual screening / Chenzhong Liao, Megan L. Peach, Risheng Yao & Marc C Nicklaus --
Computational fragment-based drug design / Gregory Sliwoski & Edward W. Lowe Jr. --
Comparative modeling and structure prediction : application to drug discovery / Emidio Capriotti --
Advances in molecular dynamics simulations and free-energy calculations relevant for drug design / Nadine Homeyer & Holger Gohlke --
Quantum mechanical applications in drug discovery / Michael P. Mazanetz --
Pharmacophore modeling / Stefan M. Noha & Daniela Schuster --
QSAR in the new millennium / Vijay M. Khedkar & Evans C. Coutinho --
Receptor-dependent QSAR methods / Xialan Dong & Weifan Zheng --
Computational methods based on molecular shape / Elisabet Gregori-Puigjané --
Machine learning and similarity-based virtual screening techniques / Jürgen Bajorath --
In silico absorption, distribution, metabolism and excretion / Prashant S. Kharkar --
Computational models for toxicity prediction / Sandhya Kortagere --
Computational methods for drug target profiling and polypharmacology / Thierry Langer & Sharon D. Bryant --
Integrating structure-and ligand-based approaches for computer-aided drug design / Gregory L. Wilson & Markus A. Lill --
Binding site identification in target proteins / Yi Xiong, Xiaolei Zhu & Daisuke Kihara --
Index.

✦ Subjects

Drug development;Drug Discovery -- methods