Hartog, P. ; Westerlund, A.M.* ; Tetko, I.V. ; Genheden, S.*
Investigations into the efficiency of computer-aided synthesis planning.
J. Chem. Inf. Model. 65, 1771-1781 (2025)
Voinarovska, V.* ; Kabeshov, M.* ; Dudenko, D.* ; Genheden, S.* ; Tetko, I.V.
When yield prediction does not yield prediction: An overview of the current challenges.
J. Chem. Inf. Model. 64, 42-56 (2024)
Cardoso Micu Menezes, F.M. ; Popowicz, G.M.
ULYSSES: An efficient and easy to use semiempirical library for C+.
J. Chem. Inf. Model. 62, 3685-3694 (2022)
Fino, R. ; Lenhart, D. ; Kalel, V.C.* ; Softley, C. ; Napolitano, V. ; Byrne, R.* ; Schliebs, W.* ; Dawidowski, M.* ; Erdmann, R.* ; Sattler, M. ; Schneider, G.* ; Plettenburg, O. ; Popowicz, G.M.
Computer-aided design and synthesis of a new class of PEX14 inhibitors: substituted 2,3,4,5-tetrahydrobenzo[F][1,4]oxazepines as potential new trypanocidal agents.
J. Chem. Inf. Model. 61, 5256-5268 (2021)
Tetko, I.V. ; Tropsha, A.*
Joint virtual special issue on computational toxicology.
J. Chem. Inf. Model. 60, 1069-1071 (2020)
Sosnin, S.* ; Karlov, D.* ; Tetko, I.V. ; Fedorov, M.V.*
Comparative study of multitask toxicity modeling on a broad chemical space.
J. Chem. Inf. Model. 59, 1062-1072 (2019)
Ghosh, D. ; Koch, U.* ; Hadian, K. ; Sattler, M.* ; Tetko, I.V.
Luciferase advisor: High-accuracy model to flag false positive hits in luciferase HTS assays.
J. Chem. Inf. Model. 58, 933-942 (2018)
Zarzycka, B.* ; Seijkens, T.* ; Nabuurs, S.B.* ; Ritschel, T.* ; Grommes, J.* ; Soehnlein, O.* ; Schrijver, R.S.* ; van Tiel, C.M.* ; Hackeng, T.M.* ; Weber, C.* ; Giehler, F. ; Kieser, A. ; Lutgens, E.* ; Vriend, G.* ; Nicolaes, G.A.F.*
Discovery of small molecule CD40-TRAF6 inhibitors.
J. Chem. Inf. Model. 55, 294-307 (2015)
Arciniega, M.* ; Lange, O.F.
Improvement of virtual screening results by docking data feature analysis.
J. Chem. Inf. Model. 54, 1401-1411 (2014)
Tetko, I.V. ; Sushko, Y.* ; Novotarskyi, S.* ; Patiny, L.* ; Kondratov, I.* ; Petrenko, A.E.* ; Charochkina, L.* ; Asiri, A.M.*
How accurately can we predict the melting points of drug-like compounds?
J. Chem. Inf. Model. 54, 3320-3329 (2014)
Tetko, I.V. ; Novotarskyi, S.* ; Sushko, I.* ; Ivanov, V.* ; Petrenko, A.E.* ; Dieden, R.* ; Lebon, F.* ; Mathieu, B.*
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)
Brandmaier, S. ; Sahlin, U.* ; Tetko, I.V. ; Öberg, T.*
PLS-optimal: A stepwise D-optimal design based on latent variables.
J. Chem. Inf. Model. 52, 975-983 (2012)
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)
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)
Sushko, I. ; Novotarskyi, S. ; Körner, R. ; Pandey, A.K. ; Cherkasov, A.* ; Li, J.* ; Gramatica, P.* ; Hansen, K.* ; Schroeter, T.* ; Müller, K.R.* ; Xi, L.* ; Liu, H.* ; Yao, X.* ; Öberg, T.* ; Hormozdiari, F.* ; Dao, P.* ; Sahinalp, C.* ; Todeschini, R.* ; Polishchuk, P.* ; Artemenko, A.* ; Kuz'min, V.* ; Martin, T.M.* ; Young, D.M.* ; Fourches, D.* ; Muratov, E.* ; Tropsha, A.* ; Baskin, I.* ; Horvath, D.* ; Marcou, G.* ; Müller, C.* ; Varnek, A.* ; Prokopenko, V.V.* ; Tetko, I.V.
Applicability domains for classification problems: Benchmarking of distance to models for ames mutagenicity set.
J. Chem. Inf. Model. 50, 2094-2111 (2010)
Varnek, A.* ; Gaudin, C.* ; Marcou, G.* ; Baskin, I.* ; Pandey, A.K. ; Tetko, I.V.
Inductive transfer of knowledge: Application of multi-task learning and feature net approaches to model tissue-air partition coefficients.
J. Chem. Inf. Model. 49, 133-144 (2009)
Karthikeyan, M.* ; Krishnan, S.* ; Pandey, A.K. ; Bender, A.* ; Tropsha, A.*
Distributed chemical computing using ChemStar: An open source java remote method invocation architecture applied to large scale molecular data from PubChem.
J. Chem. Inf. Model. 48, 691-703 (2008)
Tetko, I.V. ; Sushko, I. ; Pandey, A.K. ; Zhu, H. ; Tropsha, A.* ; Papa, E.* ; Öberg, T.* ; Todeschini, R.* ; Fourches, D.* ; Varnek, A.*
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)
Zhu, H.* ; Tropsha, A.* ; Fourches, D.* ; Varnek, A.* ; Papa, E.* ; Gramatica, P.* ; Öberg, T.* ; Dao, P. ; Cherkasov, A.* ; Tetko, I.V.
Combinatorial QSAR modeling of chemical toxicants tested against Tetrahymena pyriformis.
J. Chem. Inf. Model. 48, 766-784 (2008)
Varnek, A.* ; Kireeva, N.* ; Tetko, I.V. ; Baskin, I.I.* ; Solov'ev, V.P.*
Exhaustive QSPR studies of a large diverse set of ionic liquids: How accurately can we predict melting points?
J. Chem. Inf. Model. 47, 1111-1122 (2007)
Brüggemann, R.* ; Restrepo, G.* ; Voigt, K.
Structure-fate relationships of organic chemicals derived from the software packages E4CHEM and WHASSE.
J. Chem. Inf. Model. 46, 894-902 (2006)
Tetko, I.V.* ; Solov'ev, V.P.* ; Antonov, A.V. ; Yao, X.* ; Doucet, J.P.* ; Fan, B.* ; Hoonakker, F.* ; Fourches, D.* ; Jost, P.* ; Lachiche, N.* ; Varnek, A.*
Benchmarking of linear and nonlinear approaches for quantitative structure-property relationship studies of metal complexation with ionophores.
J. Chem. Inf. Model. 46, 808-819 (2006)
Brüggemann, R.* ; Welzl, G. ; Voigt, K.
Order theoretical tools for the evaluation of complex regional pollution patterns.
J. Chem. Inf. Model. 43, 1771-1779 (2003)
Brüggemann, R.* ; Halfon, E.* ; Welzl, G. ; Voigt, K. ; Steinberg, C.E.W.*
Applying the Concept of Partially Ordered Sets on the Ranking of Near-Shore Sediments by a Battery of Tests.
J. Chem. Inf. Model. 41, 918-925 (2001)
Voigt, K. ; Gasteiger, J.* ; Brüggemann, R.*
Comparative Evaluation of Chemical and Environmental Online and CD-ROM Databases.
J. Chem. Inf. Model. 40, 44-49 (2000)