High-quality and universal empirical atomic charges for chemoinformatics applications

Abstract

BACKGROUND Partial atomic charges describe the distribution of electron density in a molecule and therefore provide clues to the chemical behaviour of molecules. Recently, these charges have become popular in chemoinformatics, as they are informative descriptors that can be utilised in pharmacophore design, virtual screening, similarity searches etc… (More)
DOI: 10.1186/s13321-015-0107-1

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