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MTD-PLS: A PLS-Based Variant of the MTD Method. 2. Mapping Ligand-Receptor Interactions. Enzymatic Acetic Acid Esters Hydrolysis

Domenii publicaţii > Chimie + Tipuri publicaţii > Articol în revistã ştiinţificã

Autori: L. Kurunczi, M. Olah, T.I. Oprea, C. Bologa, Z. Simon

Editorial: Journal of Chemical Information and Computer Science, 42, p.841-846, 2002.


The PLS variant of the MTD method (T. I. Oprea et al., SAR QSAR Environ. Res. 2001, 12, 75-92) was applied to a series of 25 acetylcholinesterase hydrolysis substrates. Statistically significant MTD-PLS models (q2 between 0.7 and 0.8) are in agreement with previous MTD models, with the advantage that local contributions are understood beyond the occupancy/nonoccupancy interpretation in MTD. A „chem. intuitive” approach further forces MTD-PLS coeffs. to assume only neg. (or zero) values for fragmental vol. descriptors and pos. (or zero) values for fragmental hydrophobicity descriptors. This further separates the various kinds of local interactions at each vertex of the MTD hypermol., making this method suitable for medicinal chem. synthesis planning.

Cuvinte cheie: Acetylcholinesterase, QSAR (structure-activity relationship), MTD-PLS, 3D-QSAR, , Enzyme-binding;