title: Flexibases: a way to enhance the use of molecular docking methods.
abstract: Specially expanded databases containing three-dimensional structures are created to enhance the utility of docking methods to find new leads, i.e., active compounds of pharmacological interest. The expansion is based on the automatic generation of a set of maximally dissimilar conformations. The ligand receptor system of methotrexate and dihydrofolate reductase is used to demonstrate the feasibility of creating flexibases and their utility in docking studies.
authors.affiliation: Department of Molecular Systems, Merck Research Laboratories, Rahway, NJ 07065.
authors.forename: S K
authors.initials: SK
authors.lastname: Kearsley
authors.forename: D J
authors.initials: DJ
authors.lastname: Underwood
authors.forename: R P
authors.initials: RP
authors.lastname: Sheridan
authors.forename: M D
authors.initials: MD
authors.lastname: Miller
mesh_terms: D000465:Algorithms; D001665:Binding Sites; D017076:Computer-Aided Design; D016208:Databases, Factual; D015195:Drug Design; D005493:Folic Acid Antagonists; D046911:Macromolecular Substances; D008727:Methotrexate / Q000737:chemistry / Q000494:pharmacology; D008958:Models, Molecular; D008968:Molecular Conformation; D015394:Molecular Structure; D011487:Protein Conformation; D012984:Software; D013762:Tetrahydrofolate Dehydrogenase / Q000737:chemistry; D013816:Thermodynamics
chemical_list: D005493:Folic Acid Antagonists; D046911:Macromolecular Substances; D013762:Tetrahydrofolate Dehydrogenase; D008727:Methotrexate