PuSH - HMGU Publikationen https://push-zb.helmholtz-munich.de PuSH - Publikationen-Server des Helmholtz Zentrums München de-de <![CDATA[Ghosh, D.* ; Koch, U.* ; Hadian, K. ; Sattler, M. & Tetko, I.V. Highly accurate filters to flag frequent hitters in alphascreen assays by suggesting their mechanism. Mol. Inform., DOI: 10.1002/minf.202100151:e2100151 (2021)]]> https://push-zb.helmholtz-munich.de/frontdoor.php?source_opus=63351&la=de https://push-zb.helmholtz-munich.de/frontdoor.php?source_opus=63351&la=de Thu, 09 Dec 2021 00:00:00 +0000 <![CDATA[Gimadiev, T.* et al. Bimolecular nucleophilic substitution reactions: Predictive models for rate constants and Molecular Reaction Pairs analysis. Mol. Inform. 38:1800104 (2019)]]> https://push-zb.helmholtz-munich.de/frontdoor.php?source_opus=54783&la=de https://push-zb.helmholtz-munich.de/frontdoor.php?source_opus=54783&la=de Wed, 05 Dec 2018 00:00:00 +0000 <![CDATA[Sosnin, S.* et al. A survey of multi-task learning methods in chemoinformatics. Mol. Inform. 37:1800108 (2018)]]> https://push-zb.helmholtz-munich.de/frontdoor.php?source_opus=54865&la=de https://push-zb.helmholtz-munich.de/frontdoor.php?source_opus=54865&la=de Mon, 03 Dec 2018 00:00:00 +0000 <![CDATA[Tetko, I.V. ; Maran, U.* & Tropsha, A.* Public (Q)SAR services, integrated modeling environments, and model repositories on the web: State of the art and perspectives for future development. Mol. Inform. 36:1600082 (2017)]]> https://push-zb.helmholtz-munich.de/frontdoor.php?source_opus=50099&la=de https://push-zb.helmholtz-munich.de/frontdoor.php?source_opus=50099&la=de Sat, 31 Dec 2016 00:00:00 +0000 <![CDATA[Tetko, I.V. ; Engkvist, O.* ; Koch, U.* ; Reymond, J.L.* & Chen, H.* BIGCHEM: Challenges and opportunities for big data analysis in chemistry. Mol. Inform. 35, 615-621 (2016)]]> https://push-zb.helmholtz-munich.de/frontdoor.php?source_opus=49374&la=de https://push-zb.helmholtz-munich.de/frontdoor.php?source_opus=49374&la=de Tue, 06 Sep 2016 00:00:00 +0000 <![CDATA[Vorberg, S. & Tetko, I.V. Modeling the biodegradability of chemical compounds using the Online Chemical Modeling environment (OCHEM). Mol. Inform. 33, 73-85 (2014)]]> https://push-zb.helmholtz-munich.de/frontdoor.php?source_opus=30915&la=de https://push-zb.helmholtz-munich.de/frontdoor.php?source_opus=30915&la=de Fri, 28 Mar 2014 00:00:00 +0000 <![CDATA[Bhhatarai, B.* et al. CADASTER QSPR models for predictions of melting and boiling points of perfluorinated chemicals. Mol. Inform. 30, 189-204 (2011)]]> https://push-zb.helmholtz-munich.de/frontdoor.php?source_opus=6556&la=de https://push-zb.helmholtz-munich.de/frontdoor.php?source_opus=6556&la=de Mon, 14 Nov 2011 00:00:00 +0000 <![CDATA[Rupp, M. ; Körner, R. & Tetko, I.V. Estimation of acid dissociation constants using graph kernels. Mol. Inform. 29, 731-741 (2010)]]> https://push-zb.helmholtz-munich.de/frontdoor.php?source_opus=3842&la=de https://push-zb.helmholtz-munich.de/frontdoor.php?source_opus=3842&la=de Fri, 03 Dec 2010 00:00:00 +0000 <![CDATA[Rupp, M. & Schneider, G.* Graph kernels for molecular similarity. Mol. Inform. 29, 266-273 (2010)]]> https://push-zb.helmholtz-munich.de/frontdoor.php?source_opus=5135&la=de https://push-zb.helmholtz-munich.de/frontdoor.php?source_opus=5135&la=de Fri, 31 Dec 2010 00:00:00 +0000 <![CDATA[Steri, R.* et al. Target profile prediction: Cross-activation of peroxisome proliferator-activated receptor (PPAR) and farnesoid X receptor (FXR.) Mol. Inform. 29, 287-292 (2010)]]> https://push-zb.helmholtz-munich.de/frontdoor.php?source_opus=6019&la=de https://push-zb.helmholtz-munich.de/frontdoor.php?source_opus=6019&la=de Fri, 31 Dec 2010 00:00:00 +0000 <![CDATA[Tetko, I.V. ; Poda, G.I.* ; Ostermann, C.* & Mannhold, R.* Accurate in silico log P predictions: One can't embrace the unembraceable. Mol. Inform. 28, 845-849 (2009)]]> https://push-zb.helmholtz-munich.de/frontdoor.php?source_opus=541&la=de https://push-zb.helmholtz-munich.de/frontdoor.php?source_opus=541&la=de Thu, 31 Dec 2009 00:00:00 +0000