Roy K - Search Results

1

New Workflow for QSAR Model Development from Small Data Sets: Small Dataset Curator and Small Dataset Modeler. Integration of Data Curation, Exhaustive Double Cross-Validation, and a Set of Optimal Model Selection Techniques.

Ambure P, Gajewicz-Skretna A, Cordeiro MNDS, Roy K. Ambure P, et al. Among authors: roy k. J Chem Inf Model. 2019 Oct 28;59(10):4070-4076. doi: 10.1021/acs.jcim.9b00476. Epub 2019 Sep 26. J Chem Inf Model. 2019. PMID: 31525295

2

Comparative QSPR studies with molecular connectivity, molecular negentropy and TAU indices. Part I: molecular thermochemical properties of diverse functional acyclic compounds.

Roy K, Saha A. Roy K, et al. J Mol Model. 2003 Aug;9(4):259-70. doi: 10.1007/s00894-003-0135-z. Epub 2003 Jun 20. J Mol Model. 2003. PMID: 12827454

3

QSPR modeling of the water solubility of diverse functional aliphatic compounds by optimization of correlation weights of local graph invariants.

Roy K, Toropov AA. Roy K, et al. J Mol Model. 2005 Mar;11(2):89-96. doi: 10.1007/s00894-004-0224-7. Epub 2005 Jan 29. J Mol Model. 2005. PMID: 15682281

4

Exploring 3D-QSAR of thiazole and thiadiazole derivatives as potent and selective human adenosine A3 receptor antagonists+.

Bhattacharya P, Leonard JT, Roy K. Bhattacharya P, et al. Among authors: roy k. J Mol Model. 2005 Nov;11(6):516-24. doi: 10.1007/s00894-005-0273-6. Epub 2005 Jun 1. J Mol Model. 2005. PMID: 15928917

5

QSAR analyses of 3-(4-benzylpiperidin-1-yl)-N-phenylpropylamine derivatives as potent CCR5 antagonists.

Roy K, Leonard JT. Roy K, et al. J Chem Inf Model. 2005 Sep-Oct;45(5):1352-68. doi: 10.1021/ci050205x. J Chem Inf Model. 2005. PMID: 16180912

6

QSTR with extended topochemical atom (ETA) indices. VI. Acute toxicity of benzene derivatives to tadpoles (Rana japonica).

Roy K, Ghosh G. Roy K, et al. J Mol Model. 2006 Feb;12(3):306-16. doi: 10.1007/s00894-005-0033-7. Epub 2005 Oct 26. J Mol Model. 2006. PMID: 16249936

7

Development of linear and nonlinear predictive QSAR models and their external validation using molecular similarity principle for anti-HIV indolyl aryl sulfones.

Roy K, Mandal AS. Roy K, et al. J Enzyme Inhib Med Chem. 2008 Dec;23(6):980-95. doi: 10.1080/14756360701811379. J Enzyme Inhib Med Chem. 2008. PMID: 18608761

8

QSTR with extended topochemical atom indices. 10. Modeling of toxicity of organic chemicals to humans using different chemometric tools.

Roy K, Ghosh G. Roy K, et al. Chem Biol Drug Des. 2008 Nov;72(5):383-94. doi: 10.1111/j.1747-0285.2008.00712.x. Chem Biol Drug Des. 2008. PMID: 19012574

9

Comparative chemometric modeling of cytochrome 3A4 inhibitory activity of structurally diverse compounds using stepwise MLR, FA-MLR, PLS, GFA, G/PLS and ANN techniques.

Roy K, Pratim Roy P. Roy K, et al. Eur J Med Chem. 2009 Jul;44(7):2913-22. doi: 10.1016/j.ejmech.2008.12.004. Epub 2008 Dec 16. Eur J Med Chem. 2009. PMID: 19128860

The best model [according to r(m)(2) for the test set, as defined by P.P. Roy, K. Roy, QSAR Comb. Sci. 27 (2008) 302-313] obtained from ANN showed a good r(2) value (determination coefficient between observed and predicted values) for the test set compounds, …

The best model [according to r(m)(2) for the test set, as defined by P.P. Roy, K. Roy, QSAR Comb. Sci. 27 (2008) 302-31 …

10

QSAR studies of CYP2D6 inhibitor aryloxypropanolamines using 2D and 3D descriptors.

Roy PP, Roy K. Roy PP, et al. Among authors: roy k. Chem Biol Drug Des. 2009 Apr;73(4):442-55. doi: 10.1111/j.1747-0285.2009.00791.x. Chem Biol Drug Des. 2009. PMID: 19291105

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