Automatic search for maximum similarity between molecular electrostatic potential distributions.
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.
Manaut
F
F
Institut Municipal d'Investigació Mèdica, Facultat de Medicina (U.A.B), Barcelona, Spain.
Sanz
F
F
José
J
J
Milesi
M
M
D001596:Benzylamines / Q000737:chemistry; D004563:Electrochemistry; D005492:Folic Acid / Q000031:analogs & derivatives / Q000737:chemistry; D008727:Methotrexate / Q000737:chemistry; D004364:Pharmaceutical Preparations / Q000737:chemistry* / Q000378:metabolism; D010627:Phenethylamines / Q000737:chemistry; D011789:Quantum Theory; D011956:Receptors, Cell Surface / Q000378:metabolism; D012984:Software; D013816:Thermodynamics
D001596:Benzylamines; D004364:Pharmaceutical Preparations; D010627:Phenethylamines; D011956:Receptors, Cell Surface; C010920:dihydrofolate; D005492:Folic Acid; C030796:benzylamine; D008727:Methotrexate