Complete or partial comparison of molecular electrostatic potential distributions? some tests with 5-HT ligands

F. Sanz, F. Manaut, T. Dot, E. López de Briñas

Research output: Contribution to journalArticleResearchpeer-review

9 Citations (Scopus)

Abstract

Two different strategies for finding the relative positions of maximum similarity between molecular electrostatic potential (MEP) distributions and for measuring their similarities were applied to several indole derivatives which are ligands of 5-hydroxytryptamine receptors. The first strategy takes into account the whole MEP distribution and allows one to discriminate between two groups of compounds according to their biological activity. In the second approach the MEP comparison is restricted to one plane which is considered relevant to receptor recognition. © 1992.
Original languageEnglish
Pages (from-to)287-293
JournalJournal of Molecular Structure: THEOCHEM
Volume256
Issue numberC
DOIs
Publication statusPublished - 23 Apr 1992

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