FLEXIBASES - A WAY TO ENHANCE THE USE OF MOLECULAR DOCKING METHODS

Authors
KEARSLEY SK UNDERWOOD DJ SHERIDAN RP MILLER MD
Citation
Sk. Kearsley et al., FLEXIBASES - A WAY TO ENHANCE THE USE OF MOLECULAR DOCKING METHODS, Journal of computer-aided molecular design, 8(5), 1994, pp. 565-582
Citations number
39
Categorie Soggetti
Biology
Journal title
Journal of computer-aided molecular design → ACNP
ISSN journal
0920654X
Volume
8
Issue
5
Year of publication
1994
Pages
565 - 582
Database
ISI
SICI code
0920-654X(1994)8:5<565:F-AWTE>2.0.ZU;2-P
Abstract
Specially expanded databases containing three-dimensional structures a re 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 co nformations. The ligand receptor system of methotrexate and dihydrofol ate reductase is used to demonstrate the feasibility of creating flexi bases and their utility in docking studies.