Rational Estimation of the QSAR (Quantitative Structure-Activity Relationships) Descriptors .SIGMA.s.DEG., and Their Applications for Medicinals Now Available.

Rational estimation of the descriptor σ S°, representing the dispersion and repulsion energies in the van der Waals interaction for both aliphatic and aromatic moieties, enabled us to present the descriptors of several important medicinals now available. In this work, the fundamental rule for the estimation of the descriptor for a substrate having a variety of binding modes and the correction value ΔS° necessary for aliphatic heterocycle formation are confirmed, and the descriptors for several important moieties are established according to the concept of quantitative structure-activity relationship analogy. Furthermore, several kinds of herbicides, antiinflammatory agents, hypocholesterolemics, analogesics, sympathetic stimulants, and antipsychotics are concerned in this work.