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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Manaut, F., Sanz, F., José, J. et al. Automatic search for maximum similarity between molecular electrostatic potential distributions. J Computer-Aided Mol Des 5, 371–380 (1991). https://doi.org/10.1007/BF00126669
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DOI: https://doi.org/10.1007/BF00126669