PuSH - HMGU Publikationen https://push-zb.helmholtz-munich.de PuSH - Publikationen-Server des Helmholtz Zentrums München de-de <![CDATA[Krüger, F. ; Östman, J.* ; Mervin, L.* ; Tetko, I.V. & Engkvist, O.* Publishing neural networks in drug discovery might compromise training data privacy. J. Cheminformatics 17:38 (2025)]]> https://push-zb.helmholtz-munich.de/frontdoor.php?source_opus=73780&la=de https://push-zb.helmholtz-munich.de/frontdoor.php?source_opus=73780&la=de Fri, 09 May 2025 00:00:00 +0000 <![CDATA[Oestreich, M.A.* et al. DrugDiff: Small molecule diffusion model with flexible guidance towards molecular properties. J. Cheminformatics 17:23 (2025)]]> https://push-zb.helmholtz-munich.de/frontdoor.php?source_opus=73517&la=de https://push-zb.helmholtz-munich.de/frontdoor.php?source_opus=73517&la=de Mon, 28 Apr 2025 00:00:00 +0000 <![CDATA[Tetko, I.V. & Clevert, D.A.* Advanced machine learning for innovative drug discovery. J. Cheminformatics 17:122 (2025)]]> https://push-zb.helmholtz-munich.de/frontdoor.php?source_opus=75327&la=de https://push-zb.helmholtz-munich.de/frontdoor.php?source_opus=75327&la=de Wed, 08 Oct 2025 00:00:00 +0000 <![CDATA[Torren Peraire, P. et al. Improving route development using convergent retrosynthesis planning. J. Cheminformatics 17:26 (2025)]]> https://push-zb.helmholtz-munich.de/frontdoor.php?source_opus=73546&la=de https://push-zb.helmholtz-munich.de/frontdoor.php?source_opus=73546&la=de Tue, 29 Apr 2025 00:00:00 +0000 <![CDATA[Hartog, P. ; Krüger, F. ; Genheden, S.* & Tetko, I.V. Using test-time augmentation to investigate explainable AI: Inconsistencies between method, model and human intuition. J. Cheminformatics 16:39 (2024)]]> https://push-zb.helmholtz-munich.de/frontdoor.php?source_opus=70430&la=de https://push-zb.helmholtz-munich.de/frontdoor.php?source_opus=70430&la=de Fri, 24 May 2024 00:00:00 +0000 <![CDATA[Saigiridharan, L.* et al. AiZynthFinder 4.0: Developments based on learnings from 3 years of industrial application. J. Cheminformatics 16:57 (2024)]]> https://push-zb.helmholtz-munich.de/frontdoor.php?source_opus=70732&la=de https://push-zb.helmholtz-munich.de/frontdoor.php?source_opus=70732&la=de Fri, 26 Jul 2024 00:00:00 +0000 <![CDATA[Tetko, I.V. ; Van Deursen, R.* & Godin, G.* Be aware of overfitting by hyperparameter optimization! J. Cheminformatics 16:139 (2024)]]> https://push-zb.helmholtz-munich.de/frontdoor.php?source_opus=72719&la=de https://push-zb.helmholtz-munich.de/frontdoor.php?source_opus=72719&la=de Wed, 11 Dec 2024 00:00:00 +0000 <![CDATA[Karpov, P. ; Godin, G.* & Tetko, I.V. Transformer-CNN: Swiss knife for QSAR modeling and interpretation. J. Cheminformatics 12:17 (2020)]]> https://push-zb.helmholtz-munich.de/frontdoor.php?source_opus=58815&la=de https://push-zb.helmholtz-munich.de/frontdoor.php?source_opus=58815&la=de Wed, 15 Apr 2020 00:00:00 +0000 <![CDATA[Škuta, C.* et al. QSAR-derived affinity fingerprints (part 1): Fingerprint construction and modeling performance for similarity searching, bioactivity classification and scaffold hopping. J. Cheminformatics 12:39 (2020)]]> https://push-zb.helmholtz-munich.de/frontdoor.php?source_opus=59291&la=de https://push-zb.helmholtz-munich.de/frontdoor.php?source_opus=59291&la=de Wed, 17 Jun 2020 00:00:00 +0000 <![CDATA[Tetko, I.V. & Engkvist, O.* From Big Data to Artificial Intelligence: Chemoinformatics meets new challenges. J. Cheminformatics 12:74 (2020)]]> https://push-zb.helmholtz-munich.de/frontdoor.php?source_opus=60832&la=de https://push-zb.helmholtz-munich.de/frontdoor.php?source_opus=60832&la=de Fri, 23 Apr 2021 00:00:00 +0000 <![CDATA[Van Deursen, R.* ; Ertl, P.* ; Tetko, I.V. & Godin, G.* GEN: Highly efficient SMILES explorer using autodidactic generative examination networks. J. Cheminformatics 12:22 (2020)]]> https://push-zb.helmholtz-munich.de/frontdoor.php?source_opus=58887&la=de https://push-zb.helmholtz-munich.de/frontdoor.php?source_opus=58887&la=de Tue, 05 May 2020 00:00:00 +0000 <![CDATA[Tetko, I.V. ; Lowe, D.* & Williams, A.J.* The development of models to predict melting and pyrolysis point data associated with several hundred thousand compounds mined from PATENTS. J. Cheminformatics 8:2 (2016)]]> https://push-zb.helmholtz-munich.de/frontdoor.php?source_opus=47758&la=de https://push-zb.helmholtz-munich.de/frontdoor.php?source_opus=47758&la=de Wed, 27 Jan 2016 00:00:00 +0000 <![CDATA[Sushko, Y.* et al. Prediction-driven matched molecular pairs to interpret QSARs and aid the molecular optimization process. J. Cheminformatics 6:48 (2014)]]> https://push-zb.helmholtz-munich.de/frontdoor.php?source_opus=43027&la=de https://push-zb.helmholtz-munich.de/frontdoor.php?source_opus=43027&la=de Mon, 05 Jan 2015 00:00:00 +0000 <![CDATA[Novotarskyi, S.* ; Sushko, I.* ; Körner, R.* & Tetko, I.V. Chemogenomic approach to increase accuracy of QSAR modeling of inhibition activity against five major P450 isoforms. Poster: (2013)]]> https://push-zb.helmholtz-munich.de/frontdoor.php?source_opus=28404&la=de https://push-zb.helmholtz-munich.de/frontdoor.php?source_opus=28404&la=de Fri, 22 Nov 2013 00:00:00 +0000 <![CDATA[Oprisiu, I. ; Novotarskyi, S.* & Tetko, I.V. Modeling of non-additive mixture properties using the Online CHEmical database and Modeling environment (OCHEM). J. Cheminformatics 5:4 (2013)]]> https://push-zb.helmholtz-munich.de/frontdoor.php?source_opus=11843&la=de https://push-zb.helmholtz-munich.de/frontdoor.php?source_opus=11843&la=de Wed, 23 Jan 2013 00:00:00 +0000 <![CDATA[Abdelaziz, A. et al. QSAR modeling for in vitro assays: Linking ToxCast™ database to the integrated modeling framework “OCHEM”. Poster: (2012)]]> https://push-zb.helmholtz-munich.de/frontdoor.php?source_opus=28405&la=de https://push-zb.helmholtz-munich.de/frontdoor.php?source_opus=28405&la=de Fri, 22 Nov 2013 00:00:00 +0000 <![CDATA[Körner, R. ; Sushko, I.* ; Novotarskyi, S. & Tetko, I.V. In silico pKa prediction. Poster: 7th German Conference on Cheminformatics, 6 - 8 November 2011, Goslar. (2012)]]> https://push-zb.helmholtz-munich.de/frontdoor.php?source_opus=28472&la=de https://push-zb.helmholtz-munich.de/frontdoor.php?source_opus=28472&la=de Tue, 26 Nov 2013 00:00:00 +0000