The Electron-Topological Method (ETM): Its Further Development and Use in the Problems of SAR Study

Abstract

Among the distinguished features of the ETM there are the absence of the dependence on the compounds’ structural skeletons, the most detailed (atomic) level of the compound description, mathematical backgrounds underlying the compound description language, high predictive ability, etc. The ETM-system uses as its input data a series to be investigated that includes both active and inactive molecules and is supplied with the corresponding activity values for every molecule. The core algorithm takes as its input the results of conformational analysis and quantum-chemical computations applied to the series selected.