Scientific Article
previous document  unige:9983  next document
add to browser collection

Lipophilicity in molecular modeling

Testa, Bernard
Gaillard, Patrick
Billois, F.
Weber, P.
Published in Pharmaceutical Research. 1996, vol. 13, no. 3, p. 335-343
Abstract PURPOSE: The molecular lipophilicity potential (MLP) offers a three-dimensional representation of lipophilicity, a molecular property encoding intermolecular recognition and intramolecular interactions. METHOD: The interest and applications of the MLP in molecular modeling are varied, as illustrated here. RESULTS: The MLP is a major tool to assess the dependence of lipophilicity on conformation. As a matter of fact, the MLP combined with an exploration of the conformational space of a solute reveals its "chameleonic" behavior, i.e. its capacity to adapt to its molecular environment by hydrophobic collapse or hydrophilic folding. Another successful application of the MLP is its concatenation into 3D-QSAR (Comparative Molecular Field Analysis, CoMFA). CONCLUSION: Work is in progress to expand the MLP into a docking tool in the modeling of ligand-receptor interactions.
Keywords Chemistry, PharmaceuticalChemistry, PhysicalDrug DesignMathematical ComputingModels, ChemicalMolecular StructurePhysicochemical PhenomenaSolubilityStructure-Activity Relationship
PMID: 8692723
Full text
(ISO format)
TESTA, Bernard et al. Lipophilicity in molecular modeling. In: Pharmaceutical Research, 1996, vol. 13, n° 3, p. 335-343.

386 hits

0 download


Deposited on : 2010-08-06

Export document
Format :
Citation style :