Concepts and Experimental Protocols of Modelling and Informatics in Drug Design

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.

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

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