By F Javier Luque; Xavier Barril
Content material: Preface; attractiveness of ligands by means of macromolecular ambitions; thermodynamics of ligand binding; continuum solvation in biomolecular platforms; bioavailability prediction at early drug discovery levels: in vitro assays and straightforward physicochemical ideas; computational suggestions in drug layout; molecular descriptors for database mining; pharmacophore types in drug layout; docking and digital screening; binding unfastened strength calculations and scoring in small-molecule docking; COMparative BINding power (COMBINE) research as a structure-based 3D-QSAR strategy; accounting for goal flexibility in the course of ligand-receptor docking; superior sampling equipment in drug layout; exploring range of drug objective websites; increasing the objective house: druggability overview; computational ideas and demanding situations for concentrating on protein-protein interactions with small molecules; case reports; utilizing molecular simulations and metadynamics to foretell binding loose energies and kinetics; the case of COX and CDK2; Computer-assisted layout of drug-like artificial libraries; index
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