Formal theory of the comparative relations: its application to the study of quantum similarity and dissimilarity measures and indices

How similar is a molecule to another? An electron density measure of similarity between two molecular structures

Ramon Carbó‐Dorca, Luis Leyda, Mariano Arnau · International Journal of Quantum Chemistry · 1980 · 695 citations

Natural Sciences, Chemistry, Computational Chemistry +14

Molecular similarity based on electrostatic potential and electric field

Edward E. Hodgkin, W. Graham Richards · International Journal of Quantum Chemistry · 1987 · 312 citations

Natural Sciences, Chemistry, Physics +17

Utilization of Gaussian functions for the rapid evaluation of molecular similarity

A. C. Good, Edward E. Hodgkin, W. Graham Richards · Journal of Chemical Information and Computer Sciences · 1992 · 166 citations

Natural Sciences, Chemistry, Computational Chemistry +14

Three-Dimensional Quantitative Structure−Activity Relationships from Molecular Similarity Matrices and Genetic Neural Networks. 1. Method and Validations

Sung‐Sau So, Martin Karplus · Journal of Medicinal Chemistry · 1997 · 155 citations · Full text

Pharmacy, Medicinal Chemistry, Pharmacology +17

<scp>LCAO–MO</scp> similarity measures and taxonomy

Ramon Carbó‐Dorca, Llorenç Domingo · International Journal of Quantum Chemistry · 1987 · 154 citations

Natural Sciences, Chemistry, Computational Chemistry +16