title: The many roles of computation in drug discovery.
abstract: An overview is given on the diverse uses of computational chemistry in drug discovery. Particular emphasis is placed on virtual screening, de novo design, evaluation of drug-likeness, and advanced methods for determining protein-ligand binding.
authors.affiliation: Department of Chemistry, Yale University, New Haven, CT 06520-8107, USA. william.jorgensen@yale.edu
authors.forename: William L
authors.initials: WL
authors.lastname: Jorgensen
mesh_terms: D003198:Computer Simulation; D003201:Computers; D015195:Drug Design; D004353:Drug Evaluation, Preclinical; D008024:Ligands; D008958:Models, Molecular; D015394:Molecular Structure; D004364:Pharmaceutical Preparations; D011485:Protein Binding; D011506:Proteins / Q000378:metabolism; D012984:Software
chemical_list: D008024:Ligands; D004364:Pharmaceutical Preparations; D011506:Proteins