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QSAR rationales have been obtained for the PPAR transactivation activity of pyridyloxybenzene-acylsulfonamides in terms of 0D-to 2D-Dragon descriptors. The descriptors identified in CP-MLR analysis have highlighted the role of atomic mass, van der Waals volumes and polarizability through weighted 2D autocorrelations (GATS1v and GATS1p), modified Burden eigenvalue (BEHm4) and molecular weight (MW). Sum of topological distances between O and S atoms (descriptor T(O..S)), and N and Cl atoms (descriptor T(N..Cl)), average connectivity index chi-1(X1A) and Quadratic index (Qindex) have also shown dominance to optimize the PPARγ transactivation. Descriptors RBN and RBF suggested presence of rotatable bonds in a molecular structure for better PPAR activity. Applicability domain analysis revealed that the suggested model matches the high quality parameters with good fitting power and the capability of assessing external data and all of the compounds was within the applicability domain of the proposed model and were evaluated correctly.

QSAR study has been carried out on the MMP-13 inhibitory activity of fused pyrimidine derivatives possessing a1,2,4-triazol-3-yl group as a ZBG in 0D- to 2D-Dragon descriptors. The derived QSAR models have revealed that the number of Sulfur atoms (descriptor nS), Balaban mean square distance index (descriptor MSD), molecular electrotopological variation (descriptor DELS), structural information content index of neighborhood symmetry of 2nd and 3rd order (descriptors SIC2 and SIC3), average valence connectivity index chi-4 (descriptor X4Av) in addition to 1st order Galvez topological charge index (descriptor JGI1) and global topological charge index (descriptor JGT) played a pivotal role in rationalization of MMP-13 inhibition activity of titled compounds. Atomic properties such as mass and volume in terms of atomic properties weighted descriptors MATS5m and MATS3v, and certain atom centred fragments such as CH2RX (descriptor C-006), X--CX--X (descriptor C-044), H attached to heteroatom (descriptor H-050) and H attached to C0(sp3) with 1X attached to next C (descriptor H-052) are also predominant to explain MMP-13 inhibition actions of fused pyrimidines. PLS analysis has also corroborated the dominance of CP-MLR identified descriptors. Applicability domain analysis revealed that the suggested model matches the high-quality parameters with good fitting power and the capability of assessing external data and all of the compounds was within the applicability domain of the proposed model and were evaluated correctly.