Molecular alignment using multipole moments

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 i...

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Veröffentlicht in:	Bioorganic & medicinal chemistry letters 2010-10, Vol.20 (19), p.5887-5890
Hauptverfasser:	Moretti, Loris, Graham Richards, W.
Format:	Artikel
Sprache:	eng
Schlagworte:	Biological and medical sciences Electrostatic similarity General pharmacology Ligands Medical sciences Models, Molecular Multipole moments Pharmacology. Drug treatments Physicochemical properties. Structure-activity relationships Receptors, Glutamate - chemistry Receptors, Glutamate - metabolism Static Electricity Structural alignment Tetrahydrofolate Dehydrogenase - chemistry Tetrahydrofolate Dehydrogenase - metabolism Virtual screening
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Beschreibung
Zusammenfassung:	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.
ISSN:	0960-894X 1464-3405
DOI:	10.1016/j.bmcl.2010.07.107