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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