In Silico Drug Discovery and Design: Theory, Methods, Challenges, and Applications

ISBN-13: 9781138747586 / Angielski / Miękka / 2017 / 558 str.

Claudio N. Cavasotto

Opis

This text provides an overview of the current methodological strategies in computer-aided drug discovery and design.

Spis treści

The Physical Basis of Ligand Binding. Force-Field Representation of Biomolecular Systems. Library Design, Chemical Space, and Drug Likeness. Ligand-Based Drug Discovery and Design. Pharmacophore Modeling and Pharmacophore-Based Virtual Screening. Protein-Ligand Docking: From Basic Principles to Advanced Applications. Protein-Ligand Docking: Virtual Screening and Applications to Drug Discovery. Protein Structure Modeling in Drug Design. Implicit Solvation Methods in the Study of Ligand-Protein Interactions. Toward Complete Cellular Pocketomes and Predictive Polypharmacology. MM-GB/SA Rescoring of Docking Poses: Tricks of the Trade. Free Energy Calculations of Ligand-Protein Binding. Molecular Mechanics/Coarse-Grained Simulations as a Structural Prediction Tool for GPCRs/Ligand Complexes. Fragment-Based Methods in Drug Design. Role of Water Molecules and Hydration Properties in Modeling Ligand-Protein Interaction and Drug Design. How Protein Flexibility Can Influence Docking/Scoring Simulations. In Silico Approaches Assisting the Rational Design of Low Molecular Weight Protein-Protein Interaction Modulators. Incorporating Binding Kinetics in Drug Design.

O autorze

Claudio N. Cavasotto earned his MSc and PhD in physics from the University of Buenos Aires. He conducted his postdoctoral training at The Scripps Research Institute after which in 2002 he moved to MolSoft LLC, La Jolla, California, as senior research scientist, where he remained until 2007. He then became assistant and associate professor at the School of Biomedical Informatics at the University of Texas Health Science Center at Houston. In 2012 he moved to the Biomedicine Research Institute of Buenos Aires-Partner Institute of the Max Planck Society, where he is head of Computational Chemistry and Drug Design. His research interests are primarily biomolecular simulation, computer-aided drug discovery and cheminformatics. His group develops and applies computational methods to study molecular interactions in biological systems, and to design molecules which modulate targets of pharmaceutical relevance.