Derivation and applications of molecular descriptors based on approximate surface area.
Three sets of molecular descriptors that can be computed from a molecular connection table are defined. The descriptors are based on the subdivision and classification of the molecular surface area according to atomic properties (such as contribution to logP, molar refractivity, and partial charge). The resulting 32 descriptors are shown (a) to be weakly correlated with each other; (b) to encode many traditional molecular descriptors; and (c) to be useful for QSAR, QSPAR, and compound classification.
Labute
Paul
P
Chemical Computing Group Inc., Montreal, Quebec, Canada.
D021281:Quantitative Structure-Activity Relationship; D013499:Surface Properties