title: Molecular recognition and docking algorithms.
abstract: Molecular docking is an invaluable tool in modern drug discovery. This review focuses on methodological developments relevant to the field of molecular docking. The forces important in molecular recognition are reviewed and followed by a discussion of how different scoring functions account for these forces. More recent applications of computational chemistry tools involve library design and database screening. Last, we summarize several critical methodological issues that must be addressed in future developments.
authors.affiliation: Chemistry and Chemical Biology Graduate Program University of California San Francisco, San Francisco, California 94143-2240, USA. nbrooij@itsa.ucsf.edu
authors.forename: Natasja
authors.initials: N
authors.lastname: Brooijmans
authors.forename: Irwin D
authors.initials: ID
authors.lastname: Kuntz
mesh_terms: D000465:Algorithms; D001665:Binding Sites; D003198:Computer Simulation; D030562:Databases, Protein; D015195:Drug Design; D008024:Ligands; D046911:Macromolecular Substances; D008958:Models, Molecular; D009038:Motion; D019151:Peptide Library; D011485:Protein Binding; D011487:Protein Conformation; D011506:Proteins; D013314:Stress, Mechanical
chemical_list: D008024:Ligands; D046911:Macromolecular Substances; D019151:Peptide Library; D011506:Proteins