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Molecular lipophilicity potential, a tool in 3D QSAR: method and applications

Gaillard, Patrick
Testa, Bernard
Boudon, Alain
Published in Journal of computer-aided molecular design. 1994, vol. 8, no. 2, p. 83-96
Abstract 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 alpha 1-adrenoceptor 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.
Keywords Adrenergic alpha-Agonists/chemical synthesis/chemistryAlgorithmsComputer GraphicsDrug DesignLigandsModels, MolecularMolecular ConformationReceptors, Adrenergic, alpha-1/metabolismSoftwareSolubilitySolvents
PMID: 7914913
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GAILLARD, Patrick et al. Molecular lipophilicity potential, a tool in 3D QSAR: method and applications. In: Journal of computer-aided molecular design, 1994, vol. 8, n° 2, p. 83-96. doi: 10.1007/BF00119860

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Deposited on : 2009-11-05

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