Variability in Docking Success Rates Due to Dataset Preparation C. R. Corbeil, C. I. Williams and P. Labute The MOE software with the newly developed GBVI/WSA dG scoring function is used throughout the study. For 80 % of the Astex targets, the MOE docker produces a top-scoring pose within 2 Å of the X-ray structure. For 91 % of the targets a pose within 2 Å of the X-ray structure is produced in the top 30 poses.
Scaffold Replacement in MOE S. Grimshaw A new application for performing scaffold replacements, fragment linking, and R-group optimization is presented. The application is applied to the discovery of novel p38 MAP kinase inhibitors, using the structures of a screening hit and the mature BIRB-796 inhibitor as starting points.
Training a Scoring Function for the Alignment of Small Molecules S. L. Chan and P. Labute A comprehensive data set of aligned ligands with highly similar binding pockets from the Protein Data Bank has been built. Based on this data set, a scoring function for recognizing good alignment poses for small molecules has been developed.
J Chem Inf Model, 2010, 50 (9), pp 1724-1735
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News
April 25, 2013
Chemical Computing Group Announces The Winners of the CCG Excellence Awards for the Fall 2013 ACS National Meeting
February 07, 2013
Chemical Computing Group Inc. (CCG) and the Cambridge Crystallographic Data Centre (CCDC) release a database of "linker" molecules extracted from the Cambridge Structural Database
January 7, 2013
Chemical Computing Group Announces Winners of the CCG Excellence Awards for the Spring 2013 ACS National Meeting
December 7, 2012
Chemical Computing Group Releases the New Version of Its Protein Structure Database System - PSILO 2012.11
