CoMFA coefficient contour maps

Greco, G., Novellino, E., Pellecchia, M., Silipo, C. and Vittoria, A. (1994a). Effects of Variable Sampling on CoMFA Coefficient Contour Maps. J.MoLGraphics, 12, 67-68. 

G. Greco, E. Novellino, M. Pellecchia, C. Silipo, and A. Vittoria, J. Comput.-Aided Mol. Design, 8,97 (1994). Effects of Variable Selection on CoMFA Coefficient Contour Maps in a Set of Triazines Inhibiting DHFR. 

A further complication of the interpretation of contour maps results from the requirement of electroneutrality of a molecule. Electrostatic coefficient contours may be found close to ligand atoms that have polar interactions with specific receptor atoms. However, electrostatic contours, of the opposite sign, may also surround ligand atoms not involved in any polar interaction. The charge distribution pattern is felt by CoMFA from both extremes of the molecular dipole. As a result, both elearon-rich and electron-poor regions will be included in the model. Statistically, this is a simple case of correlation between descriptors (collinearity). 

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