Description
Book SynopsisEchoes from the past, visions from the future: a journey into the Medicinal Chemistry and the Computational Drug Discovery.- Molecular Databases.- A Brief Introduction to Pharmacogenomics and Personalized Medicine in the Drug Design Context.- Machine Learning and Neural Networks Methods Applied to Drug Discovery.- Clustering of Small Molecules.- QSAR and Machine learning predictors.- Molecular docking: state-of-art scoring functions and search algorithms.- Drug Design in Motion: concepts and applications of classical Molecular Dynamics simulations.- Conformational sampling of proteins: methods for simulate protein plasticity and ensemble docking.- Free energy perturbation and free energy calculations ap-plied to drug design.- Ultra-large-scale Virtual Screening.- Experimental assays: chemical properties, biochemical and cellular assays, and in vivo evaluations.- Challenges faced in the development of computational methods for predicting pharmacokinetics behavior.- Exploring the Significance of Experimental and Computational Methods in Protein Structure Determination.- Molecular modeling strategies in drug design, development, and discovery targeting proteases.- Computational study of conformational changes in nuclear receptors upon ligand binding.- An Overview on Computational Methods Targeting the Endocannabinoid System.- Kinase Inhibitors and Computer-aided Drug Design Methods.- Prediction of Drug Metabolism with In Silico Models: A Case Study of Doping Detection.
