Molecular Docking for Computer-Aided Drug Design

Molecular Docking for Computer-Aided Drug Design

Fundamentals, Techniques, Resources and Applications

1st Edition - February 17, 2021

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  • Editor: S. Mohane Coumar
  • Paperback ISBN: 9780128223123
  • eBook ISBN: 9780128223130

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Molecular Docking for Computer-Aided Drug Design: Fundamentals, Techniques, Resources and Applications offers in-depth coverage on the use of molecular docking for drug design. The book is divided into three main sections that cover basic techniques, tools, web servers and applications. It is an essential reference for students and researchers involved in drug design and discovery.

Key Features

  • Covers the latest information and state-of-the-art trends in structure-based drug design methodologies
  • Includes case studies that complement learning
  • Consolidates fundamental concepts and current practice of molecular docking into one convenient resource


Graduate students and researchers in pharmacy, pharmacology, biochemistry and molecular biology as well as those in bioinformatics, medicinal chemistry, computational chemistry, structural biology, and biophysics

Industry professionals working in drug design

Table of Contents

  • Section 1. Foundations and basic techniques of docking
    Section 2. Tools, web servers and resources for docking
    Section 3. Applications and case studies of docking

Product details

  • No. of pages: 520
  • Language: English
  • Copyright: © Academic Press 2021
  • Published: February 17, 2021
  • Imprint: Academic Press
  • Paperback ISBN: 9780128223123
  • eBook ISBN: 9780128223130

About the Editor

S. Mohane Coumar

S. Mohane Coumar
Dr. S. Mohane Coumar has over 15 years of research experience in the design and discovery of drugs in India and Taiwan. Since 2010 he is working as Assistant Professor at the Centre for Bioinformatics, Pondicherry University, India, and has received his Ph.D. (Pharmaceutical Sciences, 2003) from Panjab University, Chandigarh, India. He briefly worked as a Research Officer at Regional Research Lab, Jammu, and as Research Scientist at Ranbaxy Research Labs - New Drug Discovery Unit, Gurgaon, before moving to Taiwan for Postdoctoral Research. He has over six years (2004-2010) research training at National Health Research Institutes, Taiwan on anti-cancer drug design & development. His research efforts have led to several international patents and publications. Two of his inventions are in clinical development for the treatment of cancer in Taiwan. At Pondicherry University, his efforts are focused on applying chemical and biological knowledge to the design and development of drugs using computational approaches such as computer-aided drug design (CADD), NGS data analysis, and systems biology. He has guided/co-guided seven Ph.D. scholars in Bioinformatics and interdisciplinary research programs, and has over 80 research/review articles with an H-index of 23 (Scopus data). His current research areas include anti-cancer and anti-microbial drug discovery with a focus to overcome drug resistance.

Affiliations and Expertise

Assistant Professor, Centre for Bioinformatics, School of Life Sciences, Pondicherry University, Kalapet, Puducherry, India

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