Concepts and Experimental Protocols of Modelling and Informatics in Drug Design

Concepts and Experimental Protocols of Modelling and Informatics in Drug Design

1st Edition - November 5, 2020

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  • Authors: Om Silakari, Pankaj Kumar Singh
  • Paperback ISBN: 9780128205464
  • eBook ISBN: 9780128205471

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Concepts and Experimental Protocols of Modelling and Informatics in Drug Design discusses each experimental protocol utilized in the field of bioinformatics, focusing especially on computer modeling for drug development. It helps the user in understanding the field of computer-aided molecular modeling (CAMM) by presenting solved exercises and examples. The book discusses topics such as fundamentals of molecular modeling, QSAR model generation, protein databases and how to use them to select and analyze protein structure, and pharmacophore modeling for drug targets. Additionally, it discusses data retrieval system, molecular surfaces, and freeware and online servers. The book is a valuable source for graduate students and researchers on bioinformatics, molecular modeling, biotechnology and several members of biomedical field who need to understand more about computer-aided molecular modeling.

Key Features

  • Presents exercises with solutions to aid readers in validating their own protocol
  • Brings a thorough interpretation of results of each exercise to help readers compare them to their own study
  • Explains each parameter utilized in the algorithms to help readers understand and manipulate various features of molecules and target protein to design their study


Bioinformaticians, molecular biologists, medicinal chemists, pharmacologists

Table of Contents

  • 1. Fundamentals of molecular modeling
    2. Descriptor calculations for QSAR models
    3. Development of Hansch models and their validation
    4. QSAR model generation using Free Wilson approach
    5. QSAR model generation using mixed approach
    6. Exploration of protein databases for the selection and analysis of protein structure
    7. Utilization of protein sequence alignment tools
    8. Preparation of Homology modelled protein structures
    9. Molecular docking analysis for drug-receptor interactions
    10. 3D QSAR analysis
    11. Pharmacophore modeling for drug targets
    12. Molecular Dynamic simulations
    13. Data retrieval system
    14. Molecular surfaces
    15. Freewares and Online servers

Product details

  • No. of pages: 396
  • Language: English
  • Copyright: © Academic Press 2020
  • Published: November 5, 2020
  • Imprint: Academic Press
  • Paperback ISBN: 9780128205464
  • eBook ISBN: 9780128205471

About the Authors

Om Silakari

Dr. Om Silakari is an assistant professor in the Department of Pharmaceutical Sciences and Drug Research, Punjabi University, Patiala, India. He received his Ph.D. degree from Dr. Hari Singh Gour University, India and has been teaching and researching in this area for over 10 years. His research areas include computer-assisted drug designing (CADD) of new anti-inflammatory, antidiabetic and anticancer targets, and the synthesis of new lead molecules. In addition to supervising multiple M. Pharm. and PhD students, he has authored two books and published over 60 papers in international journals. Dr Silakari is an active reviewer for many international journals, has been awarded funding for several research projects, and regularly delivers talks at both national and international conferences.

Affiliations and Expertise

Assistant Professor, Department of Pharmaceutical Sciences and Drug Research, Punjab University, India

Pankaj Kumar Singh

Pankaj Kumar Singh, PhD, is senior research fellow at Punjabi University, India. He received his PhD degree on bioinformatics at the same institution. His research interests are computer-based modelling of molecules, with focus on developing models to study how synthetic molecules interact with cancer cells.

Affiliations and Expertise

Senior Research Fellow, Punjabi University, Patiala, Punjab, India

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