Go to VEGA Web site Go to the main menu


1. Introduction

The Virtual logP is obtained by the Molecular Lipophilicity Potential (MLP) that is calculated projecting the Broto-Moreau lipophilicity atomic constants on the molecular surface. Because the MLP is sensitive to conformational effects, the logP prediction requires a 3D structure with full hydrogens as input. For better results, the logP should be calculated for all most interesting conformations obtained by an exhaustive conformational analysis.


2. How it works

The molecule sent by the user is read by VEGA that calculates the MLP and predicts the virtual logP. The output is converted to the HTML format and sent to the user browser.


3. Papers

P. Gaillard, P.A. Carrupt, B. Testa, A. Boudon, "Molecular Lipophilicity Potential, a tool in 3D QSAR: Method and applications", Journal of Computer-Aided Molecular Design, 1994, 8(2), 83-96.  


Back  Return to the Virtual logP service