Premium
Molecular similarity based on electrostatic potential and electric field
Author(s) -
Hodgkin Edward E.,
Richards W. Graham
Publication year - 1987
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.560320814
Subject(s) - similarity (geometry) , electric field , simple (philosophy) , field (mathematics) , computational chemistry , chemical physics , statistical physics , chemistry , physics , computer science , mathematics , quantum mechanics , artificial intelligence , pure mathematics , philosophy , epistemology , image (mathematics)
Abstract A new definition of molecular similarity in terms of electron density is proposed and a method for calculating similarity based on molecular electrostatic potential and molecular electric field introduced. It is applied to some simple isosteres.