Using molecular electrostatic potential maps for similarity studies

Tasi, Gyula and Pálinkó, István (1995) Using molecular electrostatic potential maps for similarity studies. TOPICS IN CURRENT CHEMISTRY, 174. pp. 45-71. ISSN 0340-1022

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Abstract

In this work the use of molecular electrostatic potential (MEP) maps for similarity studies is reviewed in light of the latest results. First, methods of obtaining MEP maps is overviewed. The methodology, reliability and the efficiency of calculations based on semi-empirical as well as ab initio methods are discussed in detail. Point-charge models and multipole expansion methods which provide MEP maps of satisfactory quality are evaluated critically. Later on, similarity indices of various kinds are analyzed, compared and examples of their use are shown. Finally, the last section lists and summarizes software packages capable of calculating MEP map based similarity indices.

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