Introduction to Structure-based Drug Design.- Conformational Search Methods for Molecular Docking.- Scoring Functions.- Handling Biomacromolecular Structures for Molecular Docking.- Methods to Identify Binding Sites on Proteins.- Preparation of Small-Molecule Libraries.- Molecular Docking Methods and Programs.- Analysing Results from Molecular Docking.- Molecular Dynamics for Post-Processing Docking Results ...Full description
Introduction to Structure-based Drug Design.- Conformational Search Methods for Molecular Docking.- Scoring Functions.- Handling Biomacromolecular Structures for Molecular Docking.- Methods to Identify Binding Sites on Proteins.- Preparation of Small-Molecule Libraries.- Molecular Docking Methods and Programs.- Analysing Results from Molecular Docking.- Molecular Dynamics for Post-Processing Docking Results.- Estimating Binding Affinity by Free-Energy Methods.- Communicating Results from Molecular Docking.- FAIR and Reproducible Reporting of Molecular Docking Studies.- Union of Artificial Intelligence and Molecular Docking.- Special Topics in Molecular Docking.- In a Nutshell.