A Novel Three-Dimensional QSAR Procedure: Voronoi Field Analysis
Hiroshi Chuman, Mami Karasawa, Toshio Fujita · Quantitative Structure-Activity Relationships · 1998
A new procedure for 3D-QSAR analyses is proposed. The steric and electrostatic potential indices are calculated/estimated at lattice points, but the indices are manipulated to be assigned to superposed molecular regions defined by the Voronoi polyhedral division. The number of the descriptors from which latent variables are extracted by the partial least squares procedure is much lower than that used in the SYBYL-CoMFA. As the steric potential function, the hard-sphere model was used instead of the Lennard-Jones equation. The partial least squares procedure was applied to steric and electrostatic field variables, separately, so as to make the physicochemical meaning of the latent variables easily understandable. The procedure is shown to work almost equivalently with or even better than the classical QSAR as well as the conventional 3D-QSAR such as the CoMFA.