Template CoMFA Applied to 116 Biological Targets.

Journal of chemical information and modeling

PubMedID: 24911381

Cramer RD. Template CoMFA Applied to 116 Biological Targets. J Chem Inf Model. 2014;.
Statistically acceptable 3D-QSAR models were obtained, by application of automatic template CoMFA, for at least 95% of 116 biological targets. Among these targets, 77 were structure-based, pooling multiple templates (as protein-bound conformation of ligands) and training sets into a single model, and the other 40 were ligand-based, with a low-energy conformation of an exemplar training set structure becoming the single template. Criteria for statistical acceptability are: a leave-one-out q2 greater than 0.4, or a standard error of leave-one-out prediction less than 1.0, or a ratio of best-fit r2 to count of PLS components greater than 0.2. The structure-based 3D-QSAR models provide direct visual comparisons of SAR-derived 3D-QSAR contours with cavity surfaces.