Automatic determination of MEP patterns of molecules and its application to caffeine metabolism inhibitors

F. Sanz, F. Manaut, J. José, J. Segura, M. Carbó, R. De La Torre

Research output: Contribution to journalArticleResearchpeer-review

31 Citations (Scopus)

Abstract

Software has been developed to locate and determine accurately all the Molecular Electrostatic Potential (MEP) minima of a molecule and to plot the MEP maps corresponding to planes containing any three desired points (minima, atoms or dummy points). The minima description can be used as parameters in QSAR. Some of these techniques are used in the analysis of substances which inhibit caffeine metabolism and other similar, but inactive, compounds. The goal is to find electrostatic requirements associated with this inhibitory activity. © 1988.
Original languageEnglish
Pages (from-to)171-180
JournalJournal of Molecular Structure: THEOCHEM
Volume170
Issue numberC
DOIs
Publication statusPublished - 1 Jan 1988

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