The many roles of computation in drug discovery.
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.
Jorgensen
William L
WL
Department of Chemistry, Yale University, New Haven, CT 06520-8107, USA. william.jorgensen@yale.edu
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
D008024:Ligands; D004364:Pharmaceutical Preparations; D011506:Proteins