Molecular alignment using multipole moments

Loris Moretti; W. Graham Richards

doi:10.1016/j.bmcl.2010.07.107

Molecular alignment using multipole moments

Loris Moretti, W. Graham Richards

Istituto Europeo di Oncologia

Research output: Contribution to journal › Article › peer-review

Abstract

Molecules can be aligned on the basis of their computed electrical multipole moments. This description of molecular electrostatics is proposed and evaluated for similarity applications. It accurately models the charge distribution in compounds with medicinal chemistry interest where electrostatics is known to play an important role in their interaction with the target.

Original language	English
Pages (from-to)	5887-5890
Number of pages	4
Journal	Bioorganic and Medicinal Chemistry Letters
Volume	20
Issue number	19
DOIs	https://doi.org/10.1016/j.bmcl.2010.07.107
Publication status	Published - Oct 1 2010

Keywords

Electrostatic similarity
Multipole moments
Structural alignment
Virtual screening

ASJC Scopus subject areas

Pharmaceutical Science
Drug Discovery
Organic Chemistry
Molecular Medicine
Molecular Biology
Clinical Biochemistry
Biochemistry

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10.1016/j.bmcl.2010.07.107

Cite this

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abstract = "Molecules can be aligned on the basis of their computed electrical multipole moments. This description of molecular electrostatics is proposed and evaluated for similarity applications. It accurately models the charge distribution in compounds with medicinal chemistry interest where electrostatics is known to play an important role in their interaction with the target.",

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author = "Loris Moretti and {Graham Richards}, W.",

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AU - Graham Richards, W.

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KW - Structural alignment

KW - Virtual screening

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Molecular alignment using multipole moments

Abstract

Keywords

ASJC Scopus subject areas

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