Journal article
Lipophilicity in molecular modeling.
- Testa B Institute of Medicinal Chemistry, School of Pharmacy, BEP, University of Lausanne, Switzerland.
- Carrupt PA
- Gaillard P
- Billois F
- Weber P
- 1996-03-01
Published in:
- Pharmaceutical research. - 1996
Chemical Phenomena
Chemistry, Pharmaceutical
Chemistry, Physical
Drug Design
Mathematical Computing
Models, Chemical
Molecular Structure
Solubility
Structure-Activity Relationship
English
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.
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.
- Language
-
- English
- Open access status
- closed
- Identifiers
-
- DOI 10.1023/a:1016024005429
- PMID 8692723
- Persistent URL
- https://sonar.ch/global/documents/165473
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