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Lipophilicity in molecular modeling
B Testa1, P A Carrupt, P Gaillard
1Institute of Medicinal Chemistry, School of Pharmacy, BEP, University of Lausanne, Switzerland.
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.