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Hartog,\ P.\ ; Westerlund,\ A.M.*\ ; Tetko,\ I.V.\ ; Genheden,\ S.*
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Investigations into the efficiency of computer-aided synthesis planning.
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J. Chem. Inf. Model. 65, 1771-1781 (2025)
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Voinarovska,\ V.*\ ; Kabeshov,\ M.*\ ; Dudenko,\ D.*\ ; Genheden,\ S.*\ ; Tetko,\ I.V.
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When yield prediction does not yield prediction: An overview of the current challenges.
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J. Chem. Inf. Model. 64, 42-56 (2024)
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Cardoso Micu Menezes,\ F.M.\ ; Popowicz,\ G.M.
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\ULYSSES\: An efficient and easy to use semiempirical library for C+.
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J. Chem. Inf. Model. 62, 3685-3694 (2022)
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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.
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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.
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J. Chem. Inf. Model. 61, 5256-5268 (2021)
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Tetko,\ I.V.\ ; Tropsha,\ A.*
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Joint virtual special issue on computational toxicology.
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J. Chem. Inf. Model. 60, 1069-1071 (2020)
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Sosnin,\ S.*\ ; Karlov,\ D.*\ ; Tetko,\ I.V.\ ; Fedorov,\ M.V.*
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Comparative study of multitask toxicity modeling on a broad chemical space.
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J. Chem. Inf. Model. 59, 1062-1072 (2019)
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Ghosh,\ D.\ ; Koch,\ U.*\ ; Hadian,\ K.\ ; Sattler,\ M.*\ ; Tetko,\ I.V.
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Luciferase advisor: High-accuracy model to flag false positive hits in luciferase HTS assays.
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J. Chem. Inf. Model. 58, 933-942 (2018)
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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.*
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Discovery of small molecule CD40-TRAF6 inhibitors.
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J. Chem. Inf. Model. 55, 294-307 (2015)
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Arciniega,\ M.*\ ; Lange,\ O.F.
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Improvement of virtual screening results by docking data feature analysis.
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J. Chem. Inf. Model. 54, 1401-1411 (2014)
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Tetko,\ I.V.\ ; Sushko,\ Y.*\ ; Novotarskyi,\ S.*\ ; Patiny,\ L.*\ ; Kondratov,\ I.*\ ; Petrenko,\ A.E.*\ ; Charochkina,\ L.*\ ; Asiri,\ A.M.*
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How accurately can we predict the melting points of drug-like compounds?
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J. Chem. Inf. Model. 54, 3320-3329 (2014)
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Tetko,\ I.V.\ ; Novotarskyi,\ S.*\ ; Sushko,\ I.*\ ; Ivanov,\ V.*\ ; Petrenko,\ A.E.*\ ; Dieden,\ R.*\ ; Lebon,\ F.*\ ; Mathieu,\ B.*
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Development of dimethyl sulfoxide solubility models using 163\ 000 molecules: Using a domain applicability metric to select more reliable predictions.
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J. Chem. Inf. Model. 53, 1990-2000 (2013)
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Brandmaier,\ S.\ ; Sahlin,\ U.*\ ; Tetko,\ I.V.\ ; Öberg,\ T.*
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PLS-optimal: A stepwise D-optimal design based on latent variables.
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J. Chem. Inf. Model. 52, 975-983 (2012)
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Sushko,\ I.*\ ; Salmina,\ E.*\ ; Potemkin,\ V.A.*\ ; Poda,\ G.*\ ; Tetko,\ I.V.
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ToxAlerts: A web server of structural alerts for toxic chemicals and compounds with potential adverse reactions.
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J. Chem. Inf. Model. 52, 2310-2316 (2012)
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Novotarskyi,\ S.\ ; Sushko,\ I.\ ; Körner,\ R.\ ; Pandey,\ A.K.\ ; Tetko,\ I.V.
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A comparison of different QSAR approaches to modeling CYP450 1A2 inhibition.
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J. Chem. Inf. Model. 51, 1271-1280 (2011)
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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.
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Applicability domains for classification problems: Benchmarking of distance to models for ames mutagenicity set.
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J. Chem. Inf. Model. 50, 2094-2111 (2010)
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Varnek,\ A.*\ ; Gaudin,\ C.*\ ; Marcou,\ G.*\ ; Baskin,\ I.*\ ; Pandey,\ A.K.\ ; Tetko,\ I.V.
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Inductive transfer of knowledge: Application of multi-task learning and feature net approaches to model tissue-air partition coefficients.
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J. Chem. Inf. Model. 49, 133-144 (2009)
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Karthikeyan,\ M.*\ ; Krishnan,\ S.*\ ; Pandey,\ A.K.\ ; Bender,\ A.*\ ; Tropsha,\ A.*
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Distributed chemical computing using ChemStar: An open source java remote method invocation architecture applied to large scale molecular data from PubChem.
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J. Chem. Inf. Model. 48, 691-703 (2008)
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Tetko,\ I.V.\ ; Sushko,\ I.\ ; Pandey,\ A.K.\ ; Zhu,\ H.\ ; Tropsha,\ A.*\ ; Papa,\ E.*\ ; Öberg,\ T.*\ ; Todeschini,\ R.*\ ; Fourches,\ D.*\ ; Varnek,\ A.*
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Critical assessment of QSAR models of environmental toxicity against Tetrahymena pyriformis: Focusing on applicability domain and overfitting by variable selection.
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J. Chem. Inf. Model. 48, 1733-1746 (2008)
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Zhu,\ H.*\ ; Tropsha,\ A.*\ ; Fourches,\ D.*\ ; Varnek,\ A.*\ ; Papa,\ E.*\ ; Gramatica,\ P.*\ ; Öberg,\ T.*\ ; Dao,\ P.\ ; Cherkasov,\ A.*\ ; Tetko,\ I.V.
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Combinatorial QSAR modeling of chemical toxicants tested against Tetrahymena pyriformis.
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J. Chem. Inf. Model. 48, 766-784 (2008)
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Varnek,\ A.*\ ; Kireeva,\ N.*\ ; Tetko,\ I.V.\ ; Baskin,\ I.I.*\ ; Solov\'ev,\ V.P.*
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Exhaustive QSPR studies of a large diverse set of ionic liquids: How accurately can we predict melting points?
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J. Chem. Inf. Model. 47, 1111-1122 (2007)
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Brüggemann,\ R.*\ ; Restrepo,\ G.*\ ; Voigt,\ K.
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Structure-fate relationships of organic chemicals derived from the software packages E4CHEM and WHASSE.
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J. Chem. Inf. Model. 46, 894-902 (2006)
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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.*
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Benchmarking of linear and nonlinear approaches for quantitative structure-property relationship studies of metal complexation with ionophores.
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J. Chem. Inf. Model. 46, 808-819 (2006)
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Brüggemann,\ R.*\ ; Welzl,\ G.\ ; Voigt,\ K.
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Order theoretical tools for the evaluation of complex regional pollution patterns.
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J. Chem. Inf. Model. 43, 1771-1779 (2003)
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Brüggemann,\ R.*\ ; Halfon,\ E.*\ ; Welzl,\ G.\ ; Voigt,\ K.\ ; Steinberg,\ C.E.W.*
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Applying the Concept of Partially Ordered Sets on the Ranking of Near-Shore Sediments by a Battery of Tests.
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J. Chem. Inf. Model. 41, 918-925 (2001)
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Voigt,\ K.\ ; Gasteiger,\ J.*\ ; Brüggemann,\ R.*
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Comparative Evaluation of Chemical and Environmental Online and CD-ROM Databases.
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J. Chem. Inf. Model. 40, 44-49 (2000)
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