Molecular Lipophilicity Potential, a tool in 3D QSAR: Method and applications
- 1 April 1994
- journal article
- Published by Springer Nature in Journal of Computer-Aided Molecular Design
- Vol. 8 (2) , 83-96
- https://doi.org/10.1007/bf00119860
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 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.Keywords
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