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.
|Journal||Journal of Molecular Structure: THEOCHEM|
|Publication status||Published - 1 Jan 1988|