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Molecular Lipophilicity Potential, a tool in 3D QSAR: Method and applications
Open accessAbstract
SummaryA 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.
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Cramer, R. D., Patterson, D. E., & Bunce, J. D. (1988) · Journal of the American Chemical Society · doi:10.1021/ja00226a005 · Cited by 3,931
Cited by
Artursson, P., Palm, K., & Luthman, K. (2001) · Advanced Drug Delivery Reviews · doi:10.1016/s0169-409x(00)00128-9 · Cited by 1,543
Caco-2 monolayers in experimental and theoretical predictions of drug transport
Artursson, P., Palm, K., & Luthman, K. (2012) · Advanced Drug Delivery Reviews · doi:10.1016/j.addr.2012.09.005 · Cited by 279
Leclercq, L., Lubart, Q., Dewilde, A., Aubry, J.-M., & Nardello-Rataj, V. (2012) · European Journal of Pharmaceutical Sciences · doi:10.1016/j.ejps.2012.02.017 · Cited by 28
Shityakov, S., Puskás, I., Pápai, K., Salvador, E., Roewer, N., Förster, C., & Broscheit, J.-A. (2015) · Molecules · doi:10.3390/molecules200610264 · Cited by 26
Metadata
- Authors
- Gaillard, P., Carrupt, P.-A., Testa, B., & Boudon, A.
- Venue
- Journal of Computer-Aided Molecular Design
- Published
- 1994-04
- Volume
- 8
- Issue
- 2
- Pages
- 83-96
- ISSN
- 0920-654X (ISSN-L)
- 1573-4951
- OpenAlex
- W1975058685
- Cited by
- 280
- References
- 1
- FWCI
- 15.52
- Type
- journal article
- Language
- en
- Open access
- green
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- Gaillard, P., Carrupt, P.-A., Testa, B., & Boudon, A. (1994). Molecular Lipophilicity Potential, a tool in 3D QSAR: Method and applications. Journal of Computer-Aided Molecular Design. https://doi.org/10.1007/bf00119860
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Contains information from the Semantic Scholar Academic Graph Datasets, made available under the ODC Attribution License (ODC-BY 1.0).
Semantic Scholar’s data is described in: Kinney, R., et al. (2023). The Semantic Scholar Open Data Platform. arXiv:2301.10140.
