Comprehensive estimation of heats of formation and solid densities

초록

Heats of formation and densities of organic molecules are important properties in predicting the stability and synthetic feasibility of new molecules. In earlier works, these properties were estimated based on group additivity method (GAM) such as group vectors or topology approach and 3D molecular surface electrostatic potential method (MSEP), which calculated three-dimensional descriptors related to the electron distribution of molecules. These two schemes showed some success. In order to design new species, it is necessary to select proper candidates using virtual screening strategy.