Concepts and Experimental Protocols of Modelling and Informatics in Drug Design

A handbook of experimental protocols utilized in bioinformatics that will help readers understand the field of computer-aided molecular modeling

Om Silakari (Author), Pankaj Kumar Singh (Author)

9780128205464, Elsevier Science

Paperback, published 11 November 2020

396 pages, 150 illustrations (50 in full color)
23.4 x 19 x 2.5 cm, 0.79 kg

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.

1. Fundamentals of molecular modeling2. Descriptor calculations for QSAR models3. Development of Hansch models and their validation4. QSAR model generation using Free Wilson approach5. QSAR model generation using mixed approach6. Exploration of protein databases for the selection and analysis of protein structure7. Utilization of protein sequence alignment tools8. Preparation of Homology modelled protein structures9. Molecular docking analysis for drug-receptor interactions10. 3D QSAR analysis11. Pharmacophore modeling for drug targets12. Molecular Dynamic simulations 13. Data retrieval system14. Molecular surfaces15. Freewares and Online servers

Subject Areas: Personal & public health [MBNH], Biotechnology industries [KNDH1]