Krüger FP, Östman J, Mervin L, Tetko IV, Engkvist O (2025)
Publishing neural networks in drug discovery might compromise training data privacy.
Journal of cheminformatics, Issue 1, Vol. 17, 38
DOI: 10.1186/s13321-025-00982-w, PubMed: 40140934

Mousa N, Varbanov HP, Kaipanchery V, Gabano E, Ravera M, Toropov AA, Charochkina L, Menezes F, Godin G, Tetko IV (2025)
Online OCHEM multi-task model for solubility and lipophilicity prediction of platinum complexes.
Journal of inorganic biochemistry, Vol. 269, 112890
DOI: 10.1016/j.jinorgbio.2025.112890, PubMed: 40101341

Torren-Peraire P, Verhoeven J, Herman D, Ceulemans H, Tetko IV, Wegner JK (2025)
Improving route development using convergent retrosynthesis planning.
Journal of cheminformatics, Issue 1, Vol. 17, 26
DOI: 10.1186/s13321-025-00953-1, PubMed: 40016850

Hartog PBR, Westerlund AM, Tetko IV, Genheden S (2025)
Investigations into the Efficiency of Computer-Aided Synthesis Planning.
Journal of chemical information and modeling, Issue 4, Vol. 65, 1771-1781
DOI: 10.1021/acs.jcim.4c01821, PubMed: 39889203

Van Herck J, Gil MV, Jablonka KM, Abrudan A, Anker AS, Asgari M, Blaiszik B, Buffo A, Choudhury L, Corminboeuf C, Daglar H, Elahi AM, Foster IT, Garcia S, Garvin M, Godin G, Good LL, Gu J, Xiao Hu N, Jin X, Junkers T, Keskin S, Knowles TPJ, Laplaza R, Lessona M, Majumdar S, Mashhadimoslem H, McIntosh RD, Moosavi SM, Mouriño B, Nerli F, Pevida C, Poudineh N, Rajabi-Kochi M, Saar KL, Hooriabad Saboor F, Sagharichiha M, Schmidt KJ, Shi J, Simone E, Svatunek D, Taddei M, Tetko I, Tolnai D, Vahdatifar S, Whitmer J, Wieland DCF, Willumeit-Römer R, Züttel A, Smit B (2025)
Assessment of fine-tuned large language models for real-world chemistry and material science applications.
Chemical science, Issue 2, Vol. 16, 670-684
DOI: 10.1039/d4sc04401k, PubMed: 39664810

Han Z, Xia Z, Xia J, Tetko IV, Wu S (2025)
The state-of-the-art machine learning model for plasma protein binding prediction: Computational modeling with OCHEM and experimental validation.
European journal of pharmaceutical sciences : official journal of the European Federation for Pharmaceutical Sciences, Vol. 204, 106946
DOI: 10.1016/j.ejps.2024.106946, PubMed: 39490636