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Automatic search for maximum similarity between molecular electrostatic potential distributions (1991)

Manaut, Francesc ; Sanz, Ferran ; José, Jaume ; [et al.]

Springer

Journal of computer aided molecular design 5 (1991), S. 371-380

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ISSN: 1573-4951

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

Source: Springer Online Journal Archives 1860-2000

Topics: Chemistry and Pharmacology

Notes: Summary 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.

Type of Medium: Electronic Resource

URL: http://dx.doi.org/10.1007/BF00126669

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