engleski

New topological substituent descriptors

Two new substituent descriptors, x_LDS(i) and W_s, based on the LDS and L^3W layer matrices, respectively, are put forward. The usability of the descriptors as predictor variables in QSAR/QSPR (quantitative structure-activity/property relationship) modeling is investigated on a set of triazine derivatives being the important group of PS II herbicides. The testing has revealed that it is possible by means of x_LDS(i) and W_s to build high quality regression models of herbicidal potency of the triazines.

molecular descriptor; QSAR/QSPR modeling

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