Autori: Oprea, Tudor I.; Kurunczi, Ludovic; Olah, Marius; Simon, Zeno

Editorial: SAR QSAR Environ. Res., 12(1-2), p.75-92, 2001.

Rezumat:

MTD-PLS, the Partial Least Squares (PLS) variant of the Min. Topol. Difference (MTD) method is described. In MTD-PLS, mols. are characterized not only by the occupancy or nonoccupancy of the hypermol. vertices (as in classical MTD), but also by addnl. descriptors for each vertex: fragmental van der Waals vols., fragmental hydrophobicities, partial at. charges, etc. This method was applied to a series of 73 polyhalogenated derivs. of dibenzo-p-dioxine, dibenzofuran and biphenyl (induction of aryl hydrocarbon hydrolase and affinities to rat cytosolic receptor), previously studied by MTD. The sepn. of steric, hydrophobic, and electrostatic effects was achieved re-translating from the latent variable space into a linear combination of the initial structural variables. The MTD-PLS method yields more detailed results compared to classical MTD, indicating the importance of electrostatic effects at some substituent positions.

Cuvinte cheie: QSAR (structure-activity relationship), MTD-PLS, 3D-QSAR, halogenated dibenzoxin and biphenyl derivs., receptor-binding;