Morger A, Garcia de Lomana M, Norinder U, Svensson F, Kirchmair J, Mathea M et al. Studying and mitigating the effects of data drifts on ML model performance at the example of chemical toxicity data. Scientific Reports. 2022 May 4;12(1):7244. doi: 10.1038/s41598-022-09309-3

Lomana MGD, Svensson F, Volkamer A, Mathea M, Kirchmair J. Consideration of predicted small-molecule metabolites in computational toxicology. Digital Discovery. 2022 Apr 1;1(2):158-172. doi: https://doi.org/10.1039/D1DD00018G

Hirte S, Burk O, Tahir A, Schwab M, Windshügel B, Kirchmair J. Development and Experimental Validation of Regularized Machine Learning Models Detecting New, Structurally Distinct Activators of PXR. Cells. 2022 Apr;11(8):1253. doi: 10.3390/cells11081253

Kirchweger B, Klein-Junior LC, Pretsch D, Chen Y, Cretton S, Gasper AL et al. Azepine-Indole Alkaloids From Psychotria nemorosa Modulate 5-HT2A Receptors and Prevent in vivo Protein Toxicity in Transgenic Caenorhabditis elegans. Frontiers in Neuroscience. 2022 Mar 14;16:826289. doi: 10.3389/fnins.2022.826289

Kirchmair J. Keynote Lecture “Cheminformatics in natural product-based drug discovery". Planta Medica. 2022;88(15):KL-10.

Stork C, Mathai N, Kirchmair J. Computational prediction of frequent hitters in target-based and cell-based assays. Artificial Intelligence in the Life Sciences. 2021 Dec;1:100007. doi: 10.1016/j.ailsci.2021.100007

Wiercioch M, Kirchmair J. Dealing with a data-limited regime: Combining transfer learning and transformer attention mechanism to increase aqueous solubility prediction performance. Artificial Intelligence in the Life Sciences. 2021 Dec;1:100021. doi: 10.1016/j.ailsci.2021.100021

Plonka W, Stork C, Šícho M, Kirchmair J. CYPlebrity: Machine learning models for the prediction of inhibitors of cytochrome P450 enzymes. Bioorganic & Medicinal Chemistry. 2021 Sep 15;46:116388. Epub 2021 Aug 28. doi: 10.1016/j.bmc.2021.116388

Ntie-Kang F, Telukunta KK, Fobofou SAT, Chukwudi Osamor V, Egieyeh SA, Valli M et al. Computational Applications in Secondary Metabolite Discovery (CAiSMD): an online workshop. Journal of Cheminformatics. 2021 Sep 6;13(1):64. doi: 10.1186/s13321-021-00546-8

Nelson N, Razeto A, Gilardi A, Grättinger M, Kirchmair J, Jücker M. AKT1 and PTEN show the highest affinities among phosphoinositide binding proteins for the second messengers PtdIns(3,4,5)P3 and PtdIns(3,4)P2. Biochemical and Biophysical Research Communications. 2021 Sep 3;568:110-115. Epub 2021 Jun 29. doi: 10.1016/j.bbrc.2021.06.027

Holmer M, de Bruyn Kops C, Stork C, Kirchmair J. CYPstrate: A Set of Machine Learning Models for the Accurate Classification of Cytochrome P450 Enzyme Substrates and Non-Substrates. Molecules (Basel, Switzerland). 2021 Aug 2;26(15):4678. doi: 10.3390/molecules26154678

Mathai N, Stork C, Kirchmair J. BonMOLière: Small-Sized Libraries of Readily Purchasable Compounds, Optimized to Produce Genuine Hits in Biological Screens across the Protein Space. International Journal of Molecular Sciences. 2021 Aug;22(15):7773. doi: 10.3390/ijms22157773

Wilm A, Lomana MGD, Stork C, Mathai N, Hirte S, Norinder U et al. Predicting the Skin Sensitization Potential of Small Molecules with Machine Learning Models Trained on Biologically Meaningful Descriptors. Pharmaceuticals. 2021 Aug;14(8):790. doi: 10.3390/ph14080790

Paraschiakos T, Flat W, Chen Y, Kirchmair J, Windhorst S. Mechanism of BIP-4 mediated inhibition of InsP3Kinase-A. Bioscience Reports. 2021 Jul;41(7):BSR20211259. Epub 2021 Jul 7. doi: 10.1042/BSR20211259

Garcia de Lomana M, Morger A, Norinder U, Buesen R, Landsiedel R, Volkamer A et al. ChemBioSim: Enhancing Conformal Prediction of In Vivo Toxicity by Use of Predicted Bioactivities. Journal of Chemical Information and Modeling. 2021 Jun 21;61(7):3255–3272. doi: 10.1021/acs.jcim.1c00451

Medina-Franco JL, Martinez-Mayorga K, Gortari EF, Kirchmair J, Bajorath J. Rationality over fashion and hype in drug design. F1000Research. 2021 May 18;10:397. doi: 10.12688/f1000research.52676.1

Ingwersen T, Linnenberg C, D'Acunto E, Temori S, Paolucci I, Wasilewski D et al. G392E neuroserpin causing the dementia FENIB is secreted from cells but is not synaptotoxic. Scientific Reports. 2021 Apr 22;11(1):8766. doi: 10.1038/s41598-021-88090-1

Li S, Ding Y, Chen M, Chen Y, Kirchmair J, Zhu Z et al. HDAC3i-Finder: A Machine Learning-based Computational Tool to Screen for HDAC3 Inhibitors. Molecular Informatics. 2021 Mar;40(3):2000105. Epub 2020 Oct 16. doi: 10.1002/minf.202000105

de Bruyn Kops C, Šícho M, Mazzolari A, Kirchmair J. GLORYx: Prediction of the Metabolites Resulting from Phase 1 and Phase 2 Biotransformations of Xenobiotics. Chemical Research in Toxicology. 2021 Feb 15;34(2):286-299. Epub 2020 Aug 10. doi: 10.1021/acs.chemrestox.0c00224

Garcia de Lomana M, Weber AG, Birk B, Landsiedel R, Achenbach J, Schleifer K-J et al. In Silico Models to Predict the Perturbation of Molecular Initiating Events Related to Thyroid Hormone Homeostasis. Chemical Research in Toxicology. 2021 Feb 15;34(2):396-411. Epub 2020 Nov 13. doi: 10.1021/acs.chemrestox.0c00304