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

doi:10.1016/0166-1280(92)87172-V

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

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

Research output: Contribution to journal › Article › Research › peer-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 language	English
Pages (from-to)	287-293
Journal	Journal of Molecular Structure: THEOCHEM
Volume	256
Issue number	C
DOIs	https://doi.org/10.1016/0166-1280(92)87172-V
Publication status	Published - 23 Apr 1992

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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. {\textcopyright} 1992.",

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AU - de Briñas, E. López

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AB - 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.

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DO - 10.1016/0166-1280(92)87172-V

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