| ProteinsPlus: a web portal for structure analysis of macromolecules R Fährrolfes, S Bietz, F Flachsenberg, A Meyder, E Nittinger, T Otto, ... Nucleic acids research 45 (W1), W337-W343, 2017 | 217 | 2017 |
| ProteinsPlus: interactive analysis of protein–ligand binding interfaces K Schöning-Stierand, K Diedrich, R Fährrolfes, F Flachsenberg, A Meyder, ... Nucleic acids research 48 (W1), W48-W53, 2020 | 207 | 2020 |
| Molecular optimization by capturing chemist’s intuition using deep neural networks J He, H You, E Sandström, E Nittinger, EJ Bjerrum, C Tyrchan, ... Journal of cheminformatics 13 (1), 1-17, 2021 | 90 | 2021 |
| Large-scale analysis of hydrogen bond interaction patterns in protein–ligand interfaces E Nittinger, T Inhester, S Bietz, A Meyder, KT Schomburg, G Lange, ... Journal of Medicinal Chemistry 60 (10), 4245-4257, 2017 | 85 | 2017 |
| Estimating electron density support for individual atoms and molecular fragments in X-ray structures A Meyder, E Nittinger, G Lange, R Klein, M Rarey Journal of chemical information and modeling 57 (10), 2437-2447, 2017 | 76 | 2017 |
| Evidence of Water Molecules A Statistical Evaluation of Water Molecules Based on Electron Density E Nittinger, N Schneider, G Lange, M Rarey Journal of chemical information and modeling 55 (4), 771-783, 2015 | 64 | 2015 |
| DockStream: a docking wrapper to enhance de novo molecular design J Guo, JP Janet, MR Bauer, E Nittinger, KA Giblin, K Papadopoulos, ... Journal of cheminformatics 13 (1), 1-21, 2021 | 52 | 2021 |
| Transformer-based molecular optimization beyond matched molecular pairs J He, E Nittinger, C Tyrchan, W Czechtizky, A Patronov, EJ Bjerrum, ... Journal of cheminformatics 14 (1), 18, 2022 | 47 | 2022 |
| Placement of water molecules in protein structures: from large-scale evaluations to single-case examples E Nittinger, F Flachsenberg, S Bietz, G Lange, R Klein, M Rarey Journal of chemical information and modeling 58 (8), 1625-1637, 2018 | 42 | 2018 |
| Water molecules in protein–ligand interfaces. Evaluation of software tools and SAR comparison E Nittinger, P Gibbons, C Eigenbrot, DR Davies, B Maurer, CL Yu, ... Journal of computer-aided molecular design 33, 307-330, 2019 | 35 | 2019 |
| Machine learning for small molecule drug discovery in academia and industry A Volkamer, S Riniker, E Nittinger, J Lanini, F Grisoni, E Evertsson, ... Artificial Intelligence in the Life Sciences 3, 100056, 2023 | 33 | 2023 |
| Siamese Recurrent neural network with a self-attention mechanism for bioactivity prediction D Fernandez-Llaneza, S Ulander, D Gogishvili, E Nittinger, H Zhao, ... ACS omega 6 (16), 11086-11094, 2021 | 25 | 2021 |
| Implications of Additivity and Nonadditivity for Machine Learning and Deep Learning Models in Drug Design K Kwapien, E Nittinger, J He, C Margreitter, A Voronov, C Tyrchan ACS Omega 7 (30), 26573–26581, 2022 | 16 | 2022 |
| Nonadditivity in public and inhouse data: implications for drug design D Gogishvili, E Nittinger, C Margreitter, C Tyrchan Journal of cheminformatics 13 (1), 1-18, 2021 | 15 | 2021 |
| mRAISE: an alternative algorithmic approach to ligand-based virtual screening MM von Behren, S Bietz, E Nittinger, M Rarey Journal of computer-aided molecular design 30, 583-594, 2016 | 14 | 2016 |
| From cheminformatics to structure-based design: Web services and desktop applications based on the NAOMI library S Bietz, T Inhester, F Lauck, K Sommer, MM von Behren, R Fährrolfes, ... Journal of biotechnology 261, 207-214, 2017 | 11 | 2017 |
| Improving reproducibility and reusability in the Journal of Cheminformatics CT Hoyt, B Zdrazil, R Guha, N Jeliazkova, K Martinez-Mayorga, ... Journal of Cheminformatics 15 (1), 62, 2023 | 7 | 2023 |
| Exhaustive local chemical space exploration using a transformer model A Tibo, J He, JP Janet, E Nittinger, O Engkvist Nature Communications 15 (1), 7315, 2024 | 5 | 2024 |
| Similarity-based pairing improves efficiency of siamese neural networks for regression tasks and uncertainty quantification Y Zhang, J Menke, J He, E Nittinger, C Tyrchan, O Koch, H Zhao Journal of Cheminformatics 15 (1), 75, 2023 | 4 | 2023 |
| Approaches using AI in medicinal chemistry C Tyrchan, E Nittinger, D Gogishvili, A Patronov, T Kogej Computational and Data-Driven Chemistry Using Artificial Intelligence, 111-159, 2022 | 4 | 2022 |
