Padmakar V. Khadikar

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A QSAR analysis has been carried out on the toxicities of 40 mono-substituted nitrobenzenes using recently introduced PI and Sz indices, as well as older molecular redundancy (MRI) and Balaban indices (J). The results have shown that no statistically significant mono-parametric QSAR models are possible. Also, that along with PI, Sz, MRI and J indices are(More)
QSAR study on the tumor-associated transmembrane carbonic anhydrase IX (CA IX) isoenzyme has been made using a large pool of distance-based topological indices : W, Sz, PI (0)chi, (1)chi, (2)chi,(0)chi(v), (1)chi(v), (2)chi(v). A combined set of 32 aromatic and heterocyclic compounds, including the six clinically used derivatives: acetazolamide,(More)
A quantitative structure--activity relationship (QSAR) study on a series of substituted phenyl analogues 5-[(7-chloro-4-quinolinyl)amino]-3-[(alkylamino)methyl](1,1'-biphenyl)-2-ols and their N(omega)-oxides was made using various combinations of electronic and topological parameters. Several statistically significant regression expressions were obtained(More)
Antimalarial activity of a series of sulfonamide derivatives (2,4-diamino-6-quinazoline sulfonamides) was modeled topologically using Wiener (W)-, and Szeged (Sz)-indices. The regression analysis of the data has shown that better results are obtained in multiparametric regressions upon introduction of indicator parameters. Predicting ability of the models(More)
Quantitative structure-activity relationship (QSAR) studies for 2,6-substituted 2,4-diaminopyrido[3,2-d] pyrimidine analogues of piritrexim (PTX) as inhibitors of dihydrofolate reductase (DHFR) are now made using topological indices. The results have shown that best models are obtained by multiparametric analysis. The predictive potential of the model is(More)
The present paper discusses QSAR studies on antimalarial 2,4-diamino-6-quinazoline sulfonamide derivatives using electronic parameters, namely energy of highest occupied molecular orbitals (EH), energy of lowest unoccupied molecular orbitals (EL) and charge density (CD). The results have shown that better results are obtained by introducing dummy parameters(More)
The machine learning methods artificial neural network (ANN) and support vector machine (SVM) techniques were used to model intrinsic solubility of 74 generic drugs. The models obtained were compared with those obtained using multiple linear regression (MLR) analysis. Cluster analysis was used to split the data into a training set and test set. The(More)
A novel topological index, PI (Padmakar-Ivan index), is derived in this paper. The index is very simple to calculate and has disseminating power similar to that of the Wiener (W) and the Szeged (Sz) indices. The comprehensive studies show that the proposed PI index correlates highly with W and Sz as well as with physicochemical properties and biological(More)
QSAR study on a large set of 5-lipoxygenase inhibitors has been carried out using distance-based topological indices. Regression analysis of the data has indicated that an excellent model is obtained when these topological indices are combined with some classical molecular descriptors. The obtained models are critically discussed and examined.