PuSH - HMGU Publikationen https://push-zb.helmholtz-munich.de PuSH - Publikationen-Server des Helmholtz Zentrums München de-de <![CDATA[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)]]> https://push-zb.helmholtz-munich.de/frontdoor.php?source_opus=73237&la=de https://push-zb.helmholtz-munich.de/frontdoor.php?source_opus=73237&la=de Wed, 26 Mar 2025 00:00:00 +0000 <![CDATA[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)]]> https://push-zb.helmholtz-munich.de/frontdoor.php?source_opus=69060&la=de https://push-zb.helmholtz-munich.de/frontdoor.php?source_opus=69060&la=de Wed, 10 Jan 2024 00:00:00 +0000 <![CDATA[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)]]> https://push-zb.helmholtz-munich.de/frontdoor.php?source_opus=66025&la=de https://push-zb.helmholtz-munich.de/frontdoor.php?source_opus=66025&la=de Wed, 16 Nov 2022 00:00:00 +0000 <![CDATA[Fino, R. et al. 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)]]> https://push-zb.helmholtz-munich.de/frontdoor.php?source_opus=63182&la=de https://push-zb.helmholtz-munich.de/frontdoor.php?source_opus=63182&la=de Mon, 29 Nov 2021 00:00:00 +0000 <![CDATA[Tetko, I.V. & Tropsha, A.* Joint virtual special issue on computational toxicology. J. Chem. Inf. Model. 60, 1069-1071 (2020)]]> https://push-zb.helmholtz-munich.de/frontdoor.php?source_opus=58717&la=de https://push-zb.helmholtz-munich.de/frontdoor.php?source_opus=58717&la=de Wed, 01 Apr 2020 00:00:00 +0000 <![CDATA[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)]]> https://push-zb.helmholtz-munich.de/frontdoor.php?source_opus=55347&la=de https://push-zb.helmholtz-munich.de/frontdoor.php?source_opus=55347&la=de Wed, 30 Jan 2019 00:00:00 +0000 <![CDATA[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)]]> https://push-zb.helmholtz-munich.de/frontdoor.php?source_opus=53432&la=de https://push-zb.helmholtz-munich.de/frontdoor.php?source_opus=53432&la=de Mon, 18 Jun 2018 00:00:00 +0000 <![CDATA[Zarzycka, B.* et al. Discovery of small molecule CD40-TRAF6 inhibitors. J. Chem. Inf. Model. 55, 294-307 (2015)]]> https://push-zb.helmholtz-munich.de/frontdoor.php?source_opus=43426&la=de https://push-zb.helmholtz-munich.de/frontdoor.php?source_opus=43426&la=de Fri, 20 Feb 2015 00:00:00 +0000 <![CDATA[Arciniega, M.* & Lange, O.F. Improvement of virtual screening results by docking data feature analysis. J. Chem. Inf. Model. 54, 1401-1411 (2014)]]> https://push-zb.helmholtz-munich.de/frontdoor.php?source_opus=31529&la=de https://push-zb.helmholtz-munich.de/frontdoor.php?source_opus=31529&la=de Mon, 02 Jun 2014 00:00:00 +0000 <![CDATA[Tetko, I.V. et al. How accurately can we predict the melting points of drug-like compounds? J. Chem. Inf. Model. 54, 3320-3329 (2014)]]> https://push-zb.helmholtz-munich.de/frontdoor.php?source_opus=42927&la=de https://push-zb.helmholtz-munich.de/frontdoor.php?source_opus=42927&la=de Thu, 11 Dec 2014 00:00:00 +0000 <![CDATA[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)]]> https://push-zb.helmholtz-munich.de/frontdoor.php?source_opus=27475&la=de https://push-zb.helmholtz-munich.de/frontdoor.php?source_opus=27475&la=de Wed, 25 Sep 2013 00:00:00 +0000 <![CDATA[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)]]> https://push-zb.helmholtz-munich.de/frontdoor.php?source_opus=8009&la=de https://push-zb.helmholtz-munich.de/frontdoor.php?source_opus=8009&la=de Mon, 23 Jul 2012 00:00:00 +0000 <![CDATA[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)]]> https://push-zb.helmholtz-munich.de/frontdoor.php?source_opus=11845&la=de https://push-zb.helmholtz-munich.de/frontdoor.php?source_opus=11845&la=de Mon, 31 Dec 2012 00:00:00 +0000 <![CDATA[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)]]> https://push-zb.helmholtz-munich.de/frontdoor.php?source_opus=5449&la=de https://push-zb.helmholtz-munich.de/frontdoor.php?source_opus=5449&la=de Tue, 15 Nov 2011 00:00:00 +0000 <![CDATA[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)]]> https://push-zb.helmholtz-munich.de/frontdoor.php?source_opus=5165&la=de https://push-zb.helmholtz-munich.de/frontdoor.php?source_opus=5165&la=de Fri, 31 Dec 2010 00:00:00 +0000 <![CDATA[Varnek, A.* et al. 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)]]> https://push-zb.helmholtz-munich.de/frontdoor.php?source_opus=1271&la=de https://push-zb.helmholtz-munich.de/frontdoor.php?source_opus=1271&la=de Thu, 31 Dec 2009 00:00:00 +0000 <![CDATA[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)]]> https://push-zb.helmholtz-munich.de/frontdoor.php?source_opus=1491&la=de https://push-zb.helmholtz-munich.de/frontdoor.php?source_opus=1491&la=de Thu, 18 Sep 2008 00:00:00 +0000 <![CDATA[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)]]> https://push-zb.helmholtz-munich.de/frontdoor.php?source_opus=139&la=de https://push-zb.helmholtz-munich.de/frontdoor.php?source_opus=139&la=de Wed, 31 Dec 2008 00:00:00 +0000 <![CDATA[Zhu, H.* et al. Combinatorial QSAR modeling of chemical toxicants tested against Tetrahymena pyriformis. J. Chem. Inf. Model. 48, 766-784 (2008)]]> https://push-zb.helmholtz-munich.de/frontdoor.php?source_opus=1785&la=de https://push-zb.helmholtz-munich.de/frontdoor.php?source_opus=1785&la=de Thu, 18 Sep 2008 00:00:00 +0000 <![CDATA[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)]]> https://push-zb.helmholtz-munich.de/frontdoor.php?source_opus=2733&la=de https://push-zb.helmholtz-munich.de/frontdoor.php?source_opus=2733&la=de Mon, 17 Dec 2007 00:00:00 +0000 <![CDATA[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)]]> https://push-zb.helmholtz-munich.de/frontdoor.php?source_opus=2174&la=de https://push-zb.helmholtz-munich.de/frontdoor.php?source_opus=2174&la=de Mon, 24 Apr 2006 00:00:00 +0000 <![CDATA[Tetko, I.V.* et al. 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)]]> https://push-zb.helmholtz-munich.de/frontdoor.php?source_opus=5394&la=de https://push-zb.helmholtz-munich.de/frontdoor.php?source_opus=5394&la=de Tue, 12 Dec 2006 00:00:00 +0000 <![CDATA[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)]]> https://push-zb.helmholtz-munich.de/frontdoor.php?source_opus=22790&la=de https://push-zb.helmholtz-munich.de/frontdoor.php?source_opus=22790&la=de Wed, 31 Dec 2003 00:00:00 +0000 <![CDATA[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)]]> https://push-zb.helmholtz-munich.de/frontdoor.php?source_opus=21704&la=de https://push-zb.helmholtz-munich.de/frontdoor.php?source_opus=21704&la=de Mon, 31 Dec 2001 00:00:00 +0000 <![CDATA[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)]]> https://push-zb.helmholtz-munich.de/frontdoor.php?source_opus=21244&la=de https://push-zb.helmholtz-munich.de/frontdoor.php?source_opus=21244&la=de Sun, 31 Dec 2000 00:00:00 +0000