ISSN:
1573-4951
Keywords:
Molecular Lipophilicity Potential
;
MLP
;
Quantitative structure-activity relationships
;
QSAR
;
Comparative Molecular Field Analysis
;
CoMFA
;
α1 ligands
Source:
Springer Online Journal Archives 1860-2000
Topics:
Chemistry and Pharmacology
Notes:
Summary A new method is presented to calculate the Molecular Lipophilicity Potential (MLP). The method is validated by showing that the MLP thus generated on the solvent-accessible surface can be used to back-calculate log P. Because the MLP is shown to be sensitive to conformational effects, the MLP/log P relation is best sought by taking all conformers into account. The MLP method presented here can be used as a third field in CoMFA studies, as illustrated with two series of α1 ligands. In the first series, the steric, electrostatic and lipophilic fields are highly intercorrelated, and taken separately yield comparable models. In the second series of ligands, the best model is obtained with the lipophilic field alone, allowing insights into ligand-receptor interactions.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1007/BF00119860
