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 INDICE: 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

• ISBN: 978-0-12-820546-4
• Editorial: Academic Press
• Encuadernacion: Rústica
• Páginas: 350
• Fecha Publicación: 01/08/2020
• Nº Volúmenes: 1
• Idioma: Inglés