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1.
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)
2.
Gimadiev, T.* et al.: Bimolecular nucleophilic substitution reactions: Predictive models for rate constants and Molecular Reaction Pairs analysis. Mol. Inform. 38:1800104 (2019)
3.
Sosnin, S.* et al.: A survey of multi-task learning methods in chemoinformatics. Mol. Inform. 37:1800108 (2018)
4.
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)
5.
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)
6.
Vorberg, S. & Tetko, I.V.: Modeling the biodegradability of chemical compounds using the Online Chemical Modeling environment (OCHEM). Mol. Inform. 33, 73-85 (2014)
7.
Bhhatarai, B.* et al.: CADASTER QSPR models for predictions of melting and boiling points of perfluorinated chemicals. Mol. Inform. 30, 189-204 (2011)
8.
Rupp, M. ; Körner, R. & Tetko, I.V.: Estimation of acid dissociation constants using graph kernels. Mol. Inform. 29, 731-741 (2010)
9.
Rupp, M. & Schneider, G.*: Graph kernels for molecular similarity. Mol. Inform. 29, 266-273 (2010)
10.
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)
11.
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)
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