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Quantitative high-throughput phenotypic screening of pediatric cancer cell lines identifies multiple opportunities for drug repurposing.
Shen M, Asawa R, Zhang YQ, Cunningham E, Sun H, Tropsha A, Janzen WP, Muratov EN, Capuzzi SJ, Farag S, Jadhav A, Blatt J, Simeonov A, Martinez NJ. Shen M, et al. Among authors: tropsha a. Oncotarget. 2017 Dec 19;9(4):4758-4772. doi: 10.18632/oncotarget.23462. eCollection 2018 Jan 12. Oncotarget. 2017. PMID: 29435139 Free PMC article.
Development and validation of k-nearest-neighbor QSPR models of metabolic stability of drug candidates.
Shen M, Xiao Y, Golbraikh A, Gombar VK, Tropsha A. Shen M, et al. Among authors: tropsha a. J Med Chem. 2003 Jul 3;46(14):3013-20. doi: 10.1021/jm020491t. J Med Chem. 2003. PMID: 12825940
The models were built with topological molecular descriptors such as molecular connectivity indices or atom pairs using the k-nearest neighbor variable selection optimization method developed at the University of North Carolina (Zheng, W.; Tropsha, A. A novel …
The models were built with topological molecular descriptors such as molecular connectivity indices or atom pairs using the k-nearest neighb …
Rational selection of training and test sets for the development of validated QSAR models.
Golbraikh A, Shen M, Xiao Z, Xiao YD, Lee KH, Tropsha A. Golbraikh A, et al. Among authors: tropsha a. J Comput Aided Mol Des. 2003 Feb-Apr;17(2-4):241-53. doi: 10.1023/a:1025386326946. J Comput Aided Mol Des. 2003. PMID: 13677490
Using k nearest neighbors (kNN) variable selection QSAR method for the analysis of several datasets, we have demonstrated recently that the widely accepted leave-one-out (LOO) cross-validated R2 (q2) is an inadequate characteristic to assess the predictive ability of the models [ …
Using k nearest neighbors (kNN) variable selection QSAR method for the analysis of several datasets, we have demonstrated recently that the …
Predicting drug-induced hepatotoxicity using QSAR and toxicogenomics approaches.
Low Y, Uehara T, Minowa Y, Yamada H, Ohno Y, Urushidani T, Sedykh A, Muratov E, Kuz'min V, Fourches D, Zhu H, Rusyn I, Tropsha A. Low Y, et al. Among authors: tropsha a. Chem Res Toxicol. 2011 Aug 15;24(8):1251-62. doi: 10.1021/tx200148a. Epub 2011 Jul 21. Chem Res Toxicol. 2011. PMID: 21699217 Free PMC article.
Data set modelability by QSAR.
Golbraikh A, Muratov E, Fourches D, Tropsha A. Golbraikh A, et al. Among authors: tropsha a. J Chem Inf Model. 2014 Jan 27;54(1):1-4. doi: 10.1021/ci400572x. Epub 2014 Jan 8. J Chem Inf Model. 2014. PMID: 24251851 Free PMC article.
277 results