Details

Autor(en) / Beteiligte

• Marín, Ray M
• Aguirre, Nestor F
• Daza, Edgar E

Titel

Graph Theoretical Similarity Approach To Compare Molecular Electrostatic Potentials

Ist Teil von

• Journal of chemical information and modeling, 2008-01, Vol.48 (1), p.109-118

Ort / Verlag

United States: American Chemical Society

Erscheinungsjahr

2008

Quelle

MEDLINE

Beschreibungen/Notizen

• In this work we introduce a graph theoretical method to compare MEPs, which is independent of molecular alignment. It is based on the edit distance of weighted rooted trees, which encode the geometrical and topological information of Negative Molecular Isopotential Surfaces. A meaningful chemical classification of a set of 46 molecules with different functional groups was achieved. Structure−activity relationships for the corticosteroid binding affinity (CBG) of 31 steroids by means of hierarchical clustering resulted in a clear partitioning in high, intermediate, and low activity groups, whereas the results from quantitative structure−activity relationships, obtained from a partial least-squares analysis, showed comparable or better cross-validated correlation coefficients than the ones reported for previous methods based solely in the MEP.