3D MOLECULAR LIPOPHILICITY POTENTIAL PROFILES - A NEW TOOL IN MOLECULAR MODELING

This paper proposes a three-dimensional molecular representation visualizing in the same frame the hydrophobic and geometric properties of a molecule. Based on the concept of molecular lipophilicity potential, the representation consists of the variations of a probability function PF displayed on the molecular van der Waals surface. The values taken by this function reflect the degree of lipophilicity or hydrophilicity of the different parts of the molecule. The utility of the new representation is illustrated by a study of the common amino-acid residue hydrophobicity. The results obtained suggest that this approach has the potential to become a useful tool in areas such as molecular modeling and drug design, where molecular properties are considered in a 3D perspective.