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PARAMETRIZATION OF THE ORIENTATIONAL EFFECTS IN THE DRUG-RECEPTOR INTERACTION

Author
Gómez-Jeria,Juan S.

Ojeda-Vergara,Mario

Full text
https://scielo.conicyt.cl/scielo.php?script=sci_arttext&pid=S0717-97072003000400019
Abstract
We present a physically based treatment of the molecular rotational partition function for the case of the interaction of a macromolecular receptor with a small biologically active molecule. 	This leads to the proposal of a new substituent parameter that we call the Orientational Parameter. Its physical interpretation is that it gives an account of the substituent s influence on the percentage of molecules achieving the correct orientation to interact with the receptor. 	Finally we propose a universal way to calculate its values, avoiding the need of building long tables. A comparison between the old and new ways to calculate it is presented. We provide here an example to show shown its usefulness in QSAR studies
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Discipline
Artes, Arquitectura y UrbanismoCiencias Agrarias, Forestales y VeterinariasCiencias Exactas y NaturalesCiencias SocialesDerechoEconomía y AdministraciónFilosofía y HumanidadesIngenieríaMedicinaMultidisciplinarias
Institutions
Universidad de ChileUniversidad Católica de ChileUniversidad de Santiago de ChileUniversidad de ConcepciónUniversidad Austral de ChileUniversidad Católica de ValparaísoUniversidad del Bio BioUniversidad de ValparaísoUniversidad Católica del Nortemore

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