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

doi:10.1016/0166-1280(88)80060-5

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

Department of Paediatrics, Obstetrics and Gynaecology and Preventive Medicine and Public Health

Research output: Contribution to journal › Article › Research › peer-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 language	English
Pages (from-to)	171-180
Journal	Journal of Molecular Structure: THEOCHEM
Volume	170
Issue number	C
DOIs	https://doi.org/10.1016/0166-1280(88)80060-5
Publication status	Published - 1 Jan 1988

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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. {\textcopyright} 1988.",

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