© 2019

Structural Bioinformatics: Applications in Preclinical Drug Discovery Process

  • C. Gopi Mohan

Part of the Challenges and Advances in Computational Chemistry and Physics book series (COCH, volume 27)

Table of contents

  1. Front Matter
    Pages i-xii
  2. Elvis A. F. Martis, Evans C. Coutinho
    Pages 1-24
  3. Dmitrii Shcherbinin, Alexander Veselovsky
    Pages 55-69
  4. Md. Imbesat Hassan Rizvi, Chandan Raychaudhury, Debnath Pal
    Pages 71-108
  5. Shweta Bhagat, Anuj Gahlawat, Prasad V. Bharatam
    Pages 177-220
  6. N. Arul Murugan, Vasanthanathan Poongavanam, U. Deva Priyakumar
    Pages 221-246
  7. Saurabh Loharch, Vikrant Karmahapatra, Pawan Gupta, Rethi Madathil, Raman Parkesh
    Pages 247-269
  8. D. Velmurugan, N. H. V. Kutumbarao, V. Viswanathan, Atanu Bhattacharjee
    Pages 271-305
  9. Anju Choorakottayil Pushkaran, Raja Biswas, C. Gopi Mohan
    Pages 307-346
  10. Rajendra R. Joshi, Uddhavesh Sonavane, Vinod Jani, Amit Saxena, Shruti Koulgi, Mallikarjunachari Uppuladinne et al.
    Pages 347-374
  11. Back Matter
    Pages 401-406

About this book


This book reviews the advances and challenges of structure-based drug design in the preclinical drug discovery process, addressing various diseases, including malaria, tuberculosis and cancer. Written by internationally recognized researchers, this edited book discusses how the application of the various in-silico techniques, such as molecular docking, virtual screening, pharmacophore modeling, molecular dynamics simulations, and residue interaction networks offers insights into pharmacologically active novel molecular entities. It presents a clear concept of the molecular mechanism of different drug targets and explores methods to help understand drug resistance. In addition, it includes chapters dedicated to natural-product- derived medicines, combinatorial drug discovery, the CryoEM technique for structure-based drug design and big data in drug discovery.

The book offers an invaluable resource for graduate and postgraduate students, as well as for researchers in academic and industrial laboratories working in the areas of chemoinformatics, medicinal and pharmaceutical chemistry and pharmacoinformatics.


Structural Bioinformatics Drug Discovery Process Drug Discovery and Development Computer Aided Drug Design Predictive Chemoinformatics Virtual Screening of Drugs In Silico Molecular Modeling Molecular Docking Structure Based Drug Design Structure-activity Relationships Structure-function Relationships Pharmacoinformatics and Drug Discovery Predictive Models Drug Discovery Protein-ligand Interactions Computer-aided Molecular Design Biomolecular Interactions Drug Design Hydrogen Bonding and Protein Active Site Rational Drug Design Pharmaceutical Design Ligand Based Drug Design

Editors and affiliations

  • C. Gopi Mohan
    • 1
  1. 1.Amrita Centre for Nanosciences and Molecular MedicineAmrita Institute of Medical Sciences and Research CentreKochiIndia

About the editors

Dr. C. Gopi Mohan is an Associate Professor at the Center for Nanosciences and Molecular Medicine, specializing in the areas of structural bioinformatics, structure-based drug design, protein crystallography, and nanoinformatics. He graduated from Banaras Hindu University with a PhD in Physics and gained experience as a postdoctoral researcher at the Indian Institute of Science, Bangalore (India), as a research officer at the University of Bath (UK) and as an associate researcher at the University Henri Poincare, Nancy (France). Further, he worked as a member of the faculty at the National Institute of Pharmaceutical Education & Research (NIPER), Mohali, Punjab. Dr. Gopi Mohan has published more than 70 research papers in refereed journals and was cited as an internationally recognized expert in the field of Structural Bioinformatics and Chemoinformatics by Synergix Ltd. (UK) founded by Dr. N.C. Cohen, a pioneer of rational drug design. Recently he was awarded the ICMR Senior Biomedical Scientist International Fellowship to visit US laboratories for research collaborations.

Bibliographic information

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