Host: Division of Chemical Information and Computer Science, The Chemical Society of Japan
Co-host: The Pharmaceutical Society of Japan, Japan Society for Bioscience, Biotechnology, and Agrochemistry, The Japan Society for Analytical Chemistry, Society of Computer Chemistry, Japan
Name : Symposium on Chemoinformatics
Number : 40
Location : [in Japanese]
Date : October 26, 2017 - October 27, 2017
Pages P13-
Three-dimensional electronic topologies like molecular orbitals, electrostatic potential (ESP), and electronic density obtained by electronic-structure calculations are important to investigate chemical characteristics molecules. In this work, we develop a computer program to quantitatively evaluate ESP similarity of various molecules.