Automatic search for maximum similarity between molecular electrostatic potential distributions |
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Authors: | Francesc Manaut Ferran Sanz Jaume José Massimo Milesi |
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Institution: | (1) Facultat de Medicina (U.A.B), Institut Municipal d'Investigació Mèdica, P.Maritim 25-29, 08003 Barcelona, Spain |
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Abstract: | 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. |
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Keywords: | Molecular electrostatic potential Computational chemistry software Molecular similarity Optimal relative position Spearman coefficient DHFR |
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