Automatic search for maximum similarity between molecular electrostatic potential distributions

Francesc Manaut; Ferran Sanz; Jaume José; Massimo Milesi

doi:10.1007/BF00126669

Automatic search for maximum similarity between molecular electrostatic potential distributions

Francesc Manaut, Ferran Sanz, Jaume José, Massimo Milesi

Department of Paediatrics, Obstetrics and Gynaecology and Preventive Medicine and Public Health

Research output: Contribution to journal › Article › Research › peer-review

54 Citations (Scopus)

Abstract

A new computer program has been developed to automatically obtain the relative position of two molecules in which the similarity between molecular electrostatic-potential distributions is greatest. These distributions are considered in a volume around the molecules, and the similarity is measured by the Spearman rank coefficient. The program has been tested using several pairs of molecules: water vs. water; phenylethylamine and phenylpropylamine vs. benzylamine; and methotrexate vs. dihydrofolic acid. © 1991 ESCOM Science Publishers B.V.

Original language	English
Pages (from-to)	371-380
Journal	Journal of Computer-Aided Molecular Design
Volume	5
Issue number	4
DOIs	https://doi.org/10.1007/BF00126669
Publication status	Published - 1 Aug 1991

Keywords

Computational chemistry software
DHFR
Molecular electrostatic potential
Molecular similarity
Optimal relative position
Spearman coefficient

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10.1007/BF00126669

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title = "Automatic search for maximum similarity between molecular electrostatic potential distributions",

abstract = "A new computer program has been developed to automatically obtain the relative position of two molecules in which the similarity between molecular electrostatic-potential distributions is greatest. These distributions are considered in a volume around the molecules, and the similarity is measured by the Spearman rank coefficient. The program has been tested using several pairs of molecules: water vs. water; phenylethylamine and phenylpropylamine vs. benzylamine; and methotrexate vs. dihydrofolic acid. {\textcopyright} 1991 ESCOM Science Publishers B.V.",

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N2 - A new computer program has been developed to automatically obtain the relative position of two molecules in which the similarity between molecular electrostatic-potential distributions is greatest. These distributions are considered in a volume around the molecules, and the similarity is measured by the Spearman rank coefficient. The program has been tested using several pairs of molecules: water vs. water; phenylethylamine and phenylpropylamine vs. benzylamine; and methotrexate vs. dihydrofolic acid. © 1991 ESCOM Science Publishers B.V.

AB - A new computer program has been developed to automatically obtain the relative position of two molecules in which the similarity between molecular electrostatic-potential distributions is greatest. These distributions are considered in a volume around the molecules, and the similarity is measured by the Spearman rank coefficient. The program has been tested using several pairs of molecules: water vs. water; phenylethylamine and phenylpropylamine vs. benzylamine; and methotrexate vs. dihydrofolic acid. © 1991 ESCOM Science Publishers B.V.

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KW - Molecular electrostatic potential

KW - Molecular similarity

KW - Optimal relative position

KW - Spearman coefficient

U2 - 10.1007/BF00126669

DO - 10.1007/BF00126669

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