A comparative docking study and the design of potentially selective MMP inhibitors.
作者： Stephen Hanessian , Nicolas Moitessier , Eric Therrien
关键词: DOCK 、 Stereochemistry 、 Fully automated 、 AutoDock 、 Amino acid 、 Computational biology 、 Matrix metalloproteinase inhibitor 、 Binding site 、 MMP Inhibitors 、 Docking (molecular) 、 Chemistry
摘要: As part of a program aimed at the design and synthesis constrained MMP inhibitors, survey reported X-ray NMR structures MMP/inhibitor complexes was performed, revealing mutations key amino acids different subsites between MMPs. A comparative study fully automated docking programs AutoDock DOCK in closely approximating crystal ten selected inhibitors performed. proved to be highly reliable, efficient predictive for set with less than six atom types.
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