| Analyzing learned molecular representations for property prediction K Yang, K Swanson, W Jin, C Coley, P Eiden, H Gao, A Guzman-Perez, ... Journal of chemical information and modeling 59 (8), 3370-3388, 2019 | 1243 | 2019 |
| Current and future roles of artificial intelligence in medicinal chemistry synthesis TJ Struble, JC Alvarez, SP Brown, M Chytil, J Cisar, RL DesJarlais, ... Journal of medicinal chemistry 63 (16), 8667-8682, 2020 | 165 | 2020 |
| Chemoinformatic classification methods and their applicability domain M Mathea, W Klingspohn, K Baumann Molecular Informatics 35 (5), 160-180, 2016 | 138 | 2016 |
| Efficiency of different measures for defining the applicability domain of classification models W Klingspohn, M Mathea, A Ter Laak, N Heinrich, K Baumann Journal of cheminformatics 9, 1-17, 2017 | 57 | 2017 |
| 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 | 24 | 2020 |
| Key read across framework components and biology based improvements N Ball, J Madden, A Paini, M Mathea, AD Palmer, S Sperber, T Hartung, ... Mutation Research/Genetic Toxicology and Environmental Mutagenesis 853, 503172, 2020 | 22 | 2020 |
| KnowTox: pipeline and case study for confident prediction of potential toxic effects of compounds in early phases of development A Morger, M Mathea, JH Achenbach, A Wolf, R Buesen, KJ Schleifer, ... Journal of Cheminformatics 12 (1), 24, 2020 | 20 | 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 | 16 | 2021 |
| Accounting for precision uncertainty of toxicity testing: Methods to define borderline ranges and implications for hazard assessment of chemicals S Gabbert, M Mathea, SN Kolle, R Landsiedel Risk Analysis 42 (2), 224-238, 2022 | 9 | 2022 |
| 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 | 8 | 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 | 8 | 2022 |
| Assessing Experimental Uncertainty in Defined Approaches: Borderline Ranges for In Chemico and In Vitro Skin Sensitization Methods Determined from Ring Trial … SN Kolle, M Mathea, A Natsch, R Landsiedel Applied In Vitro Toxicology 7 (3), 102-111, 2021 | 8 | 2021 |
| Optimizing over trained GNNs via symmetry breaking S Zhang, J Campos, C Feldmann, D Walz, F Sandfort, M Mathea, C Tsay, ... Advances in Neural Information Processing Systems 36, 2024 | 5 | 2024 |
| 11th German Conference on Chemoinformatics (GCC 2015) U Fechner, C de Graaf, AE Torda, S Güssregen, A Evers, H Matter, ... Journal of cheminformatics 8 (1), 1-27, 2016 | 2 | 2016 |
| Augmenting optimization-based molecular design with graph neural networks S Zhang, JS Campos, C Feldmann, F Sandfort, M Mathea, R Misener Computers & Chemical Engineering, 108684, 2024 | 1 | 2024 |
| A New Mixing Rule for Mixtures of Hard Spheres M Mohsen Nia, H Modarres, GA Mansoori Iranian Journal of Chemistry and Chemical Engineering 17 (2), 81-88, 1998 | 1 | 1998 |
| MolPipeline: A python package for processing molecules with RDKit in scikit-learn J Sieg, CW Feldmann, J Hemmerich, C Stork, F Sandfort, P Eiden, ... | | 2024 |
| Transformers for molecular property prediction: Lessons learned from the past five years A Sultan, J Sieg, M Mathea, A Volkamer arXiv preprint arXiv:2404.03969, 2024 | | 2024 |
| Close to the border: on the uncertainty of skin sensitization new approach methodologies based on their ring trial data S Kolle, A Natsch, M Mathea, R Landsiedel NAUNYN-SCHMIEDEBERGS ARCHIVES OF PHARMACOLOGY 395 (SUPPL 1), S32-S32, 2022 | | 2022 |
| Borderline ranges for in chemico and in vitro skin sensitization methods determined from ring trial data-acknowledging experimental uncertainty in defined approaches SN Kolle, M Mathea, A Natsch, R Landsiedel Toxicology Letters 350, S93, 2021 | | 2021 |
