Derivation and Applications of Molecular Descriptors Based on Approximate Surface Area
互联网
388
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.
