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14 Records found.
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1.
Abdelaziz, A. ; Tetko, I.V. ; Sushko, I.* ; Novotarskii, S.* & Koerner, R.*: OCHEM: Online public platform for human and environmental toxicity modeling. Abstr. Pap. Am. Chem. Soc. 248:86-TOXI (2014)
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Brandmaier, S. et al.: The QSPR-THESAURUS: The online platform of the CADASTER project. ATLA-Altern. Lab. Anim. 42, 13-24 (2014)
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Brandmaier, S. ; Novotarskyi, S.* ; Sushko, I.* & Tetko, I.V.: From descriptors to predicted properties: Experimental design by using applicability domain estimation. ATLA-Altern. Lab. Anim. 41, 33-47 (2013)
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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)
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Tetko, I.V. et al.: Development of dimethyl sulfoxide solubility models using 163 000 molecules: Using a domain applicability metric to select more reliable predictions. J. Chem. Inf. Model. 53, 1990-2000 (2013)
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Abdelaziz, A. et al.: QSAR modeling for in vitro assays: Linking ToxCast™ database to the integrated modeling framework “OCHEM”. Poster: (2012)
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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)
8.
Sushko, I.* ; Salmina, E.* ; Potemkin, V.A.* ; Poda, G.* & Tetko, I.V.: ToxAlerts: A web server of structural alerts for toxic chemicals and compounds with potential adverse reactions. J. Chem. Inf. Model. 52, 2310-2316 (2012)
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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)
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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)
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Sushko, I.: Applicability domain of QSAR models. München, Technische Universität, Fakultät Wissenschaftszentrum Weihenstephan, Diss., 2011, 149 S.
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Sushko, I. et al.: Applicability domain for in silico models to achieve accuracy of experimental measurements. J. Chemometr. 24, 202-208 (2010)
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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)
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Tetko, I.V. et al.: Critical assessment of QSAR models of environmental toxicity against Tetrahymena pyriformis: Focusing on applicability domain and overfitting by variable selection. J. Chem. Inf. Model. 48, 1733-1746 (2008)