Abstract
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. © 1991 ESCOM Science Publishers B.V.
Original language | English |
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Pages (from-to) | 371-380 |
Journal | Journal of Computer-Aided Molecular Design |
Volume | 5 |
Issue number | 4 |
DOIs | |
Publication status | Published - 1 Aug 1991 |
Keywords
- Computational chemistry software
- DHFR
- Molecular electrostatic potential
- Molecular similarity
- Optimal relative position
- Spearman coefficient