A comparative docking study and the design of potentially selective MMP inhibitors
Source: Journal of Computer-Aided Molecular Design, Volume 15, Number 10, October 2001 , pp. 873-881(9)
Abstract:As part of a program aimed at the design and synthesis of constrained MMP inhibitors, a survey of the reported X-ray and NMR structures of MMP/inhibitor complexes was performed, revealing mutations of key amino acids at different subsites between MMPs. A comparative study of fully automated docking programs AutoDock and DOCK in closely approximating the X-ray crystal structures of ten selected MMP inhibitors was performed. AutoDock proved to be highly reliable, efficient and predictive for a set of inhibitors with less than six atom types.
Document Type: Regular Paper
Publication date: 2001-10-01