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11 Records found.
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1.
Novotarskyi, S.* et al.: ToxCast EPA in vitro to in vivo challenge: Insight into the rank-I model. Chem. Res. Toxicol. 29, 768-775 (2016)
2.
Sushko, Y.* et al.: Prediction-driven matched molecular pairs to interpret QSARs and aid the molecular optimization process. J. Cheminformatics 6:48 (2014)
3.
Novotarskyi, S.* ; Sushko, I.* ; Körner, R.* & Tetko, I.V.: Chemogenomic approach to increase accuracy of QSAR modeling of inhibition activity against five major P450 isoforms. Poster: (2013)
4.
Abdelaziz, A. et al.: QSAR modeling for in vitro assays: Linking ToxCast™ database to the integrated modeling framework “OCHEM”. Poster: (2012)
5.
Körner, R. ; Sushko, I.* ; Novotarskyi, S. & Tetko, I.V.: In silico pKa prediction. Poster: 7th German Conference on Cheminformatics, 6 - 8 November 2011, Goslar. (2012)
6.
Novotarskyi, S. ; Sushko, I. ; Körner, R. ; Pandey, A.K. & Tetko, I.V.: A comparison of different QSAR approaches to modeling CYP450 1A2 inhibition. J. Chem. Inf. Model. 51, 1271-1280 (2011)
7.
Rupp, M. ; Körner, R. & Tetko, I.V.: Predicting the pKa of small molecules. Comb. Chem. High Throughput Screen. 14, 307-327 (2011)
8.
Sushko, I. et al.: Online chemical modeling environment (OCHEM): Web platform for data storage, model development and publishing of chemical information. J. Comput.-Aided Mol. Des. 25, 533-554 (2011)
9.
Rupp, M. ; Körner, R. & Tetko, I.V.: Estimation of acid dissociation constants using graph kernels. Mol. Inform. 29, 731-741 (2010)
10.
Sushko, I. et al.: Applicability domain for in silico models to achieve accuracy of experimental measurements. J. Chemometr. 24, 202-208 (2010)
11.
Sushko, I. et al.: Applicability domains for classification problems: Benchmarking of distance to models for ames mutagenicity set. J. Chem. Inf. Model. 50, 2094-2111 (2010)