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 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
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
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. Dr. Pankaj Kumar Singh, Ph.D., is an Assistant Professor in the Department of Pharmaceutics at the National Institute of Pharmaceutical Education and Research-Hyderabad (NIPER-Hyderabad), India. He earned his Doctorate in Pharmaceutics from CSIR-Central Drug Research Institute, Lucknow. Dr. Singh is actively involved in various scientific and socially impactful projects funded by prestigious organizations, including TSCOST-DBT, CCRUM, DST, ICMR, and the Department of Pharmaceuticals, Ministry of Chemicals and Fertilizers, Government of India.
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