PARAMETRIZATION OF THE ORIENTATIONAL EFFECTS IN THE DRUG-RECEPTOR INTERACTION
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. I...
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| Autores principales: | , |
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| Lenguaje: | English |
| Publicado: |
Sociedad Chilena de Química
2003
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| Acceso en línea: | http://www.scielo.cl/scielo.php?script=sci_arttext&pid=S0717-97072003000400019 |
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| Sumario: | 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 substituents 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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