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D-LogP: an alignment-free 3D description of local lipophilicity for QSAR studies

Gomar, J.
Giraud, E.
Turner, D.
Lahana, R.
Published in Methods in Molecular Biology. 2004, vol. 275, p. 215-260
Abstract The major hurdle to overcome in the development of 3D-QSAR models using steric, electrostatic, or lipophilic "fields" is related to both conformation selection and subsequent suitable overlay (alignment) of compounds. Therefore, it is of some interest to provide a conformationally sensitive lipophilicity descriptor that is alignment-independent. In this chapter we describe the derivation and parametrization of a new descriptor called 3D-LogP and demonstrate both its conformational sensitivity and its effectiveness in QSAR analysis. The 3D-LogP descriptor provides such a representation in the form of a rapidly computable description of the local lipophilicity at points on a user-defined molecular surface.
Keywords ComputersMolecular ConformationQuantitative Structure-Activity RelationshipSoftware
PMID: 15141114
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GOMAR, J. et al. D-LogP: an alignment-free 3D description of local lipophilicity for QSAR studies. In: Methods in Molecular Biology, 2004, vol. 275, p. 215-260. https://archive-ouverte.unige.ch/unige:9933

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Deposited on : 2010-08-06

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