| Characterization of the chemical space of known and readily obtainable natural products Y Chen, M Garcia de Lomana, NO Friedrich, J Kirchmair Journal of chemical information and modeling 58 (8), 1518-1532, 2018 | 109 | 2018 |
| In silico models to predict the perturbation of molecular initiating events related to thyroid hormone homeostasis M Garcia de Lomana, AG Weber, B Birk, R Landsiedel, J Achenbach, ... Chemical research in toxicology 34 (2), 396-411, 2020 | 26 | 2020 |
| ChemBioSim: enhancing conformal prediction of in vivo toxicity by use of predicted bioactivities M Garcia de Lomana, A Morger, U Norinder, R Buesen, R Landsiedel, ... Journal of Chemical Information and Modeling 61 (7), 3255-3272, 2021 | 18 | 2021 |
| Studying and mitigating the effects of data drifts on ML model performance at the example of chemical toxicity data A Morger, M Garcia de Lomana, U Norinder, F Svensson, J Kirchmair, ... Scientific Reports 12 (1), 7244, 2022 | 9 | 2022 |
| Consideration of predicted small-molecule metabolites in computational toxicology MG de Lomana, F Svensson, A Volkamer, M Mathea, J Kirchmair Digital Discovery 1 (2), 158-172, 2022 | 9 | 2022 |
| Predicting the skin sensitization potential of small molecules with machine learning models trained on biologically meaningful descriptors A Wilm, M Garcia de Lomana, C Stork, N Mathai, S Hirte, U Norinder, ... Pharmaceuticals 14 (8), 790, 2021 | 6 | 2021 |
| Predicting the Mitochondrial Toxicity of Small Molecules: Insights from Mechanistic Assays and Cell Painting Data M Garcia de Lomana, PA Marin Zapata, F Montanari Chemical Research in Toxicology 36 (7), 1107-1120, 2023 | 5 | 2023 |
| Systematic evaluation of high-throughput PBK modelling strategies for the prediction of intravenous and oral pharmacokinetics in humans R Geci, D Gadaleta, MG de Lomana, R Ortega-Vallbona, E Colombo, ... Archives of Toxicology, 1-18, 2024 | | 2024 |
| Novel clinical phenotypes, drug categorization, and outcome prediction in drug-induced cholestasis: Analysis of a database of 432 patients developed by literature review and … M Moreno-Torres, E López-Pascual, A Rapisarda, G Quintás, A Drees, ... Biomedicine & Pharmacotherapy 174, 116530, 2024 | | 2024 |
| Development of a test battery for the detection of induction of molecular initiating events of cholestatic liver toxicity induced by chemical compounds J Sanz-Serrano, E Benfenati, AH Drees, D Gadaleta, MG de Lomana, ... 3rd Annual ONTOX Meeting, 2024 | | 2024 |
| Next Generation PBK modeling with PK-Sim for the prediction of chemical distribution in humans R Geci, D Gadaleta, S Proenca, E Colombo, MG de Lomana, ... TOXICOLOGY LETTERS 384, S70-S71, 2023 | | 2023 |
| Machine-learning QSAR models to predict six key events of thyroid adverse outcome pathways MG de Lomana, AG Weber, M Mathea, B Birk, R Landsiedel, KJ Schleifer NAUNYN-SCHMIEDEBERGS ARCHIVES OF PHARMACOLOGY 393 (SUPPL 1), 88-88, 2020 | | 2020 |
| Characterization of the chemical space of purchasable natural products Y Chen, CB Kops, MG de Lomana, NO Friedrich, J Kirchmair ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY 256, 2018 | | 2018 |
