| T-cell epitope vaccine design by immunoinformatics A Patronov, I Doytchinova Open biology 3 (1), 120139, 2013 | 461 | 2013 |
| REINVENT 2.0: an AI tool for de novo drug design T Blaschke, J Arús-Pous, H Chen, C Margreitter, C Tyrchan, O Engkvist, ... Journal of chemical information and modeling 60 (12), 5918-5922, 2020 | 360 | 2020 |
| SMILES-based deep generative scaffold decorator for de-novo drug design J Arús-Pous, A Patronov, EJ Bjerrum, C Tyrchan, JL Reymond, H Chen, ... Journal of cheminformatics 12, 1-18, 2020 | 167 | 2020 |
| Peptide binding prediction for the human class II MHC allele HLA-DP2: a molecular docking approach A Patronov, I Dimitrov, DR Flower, I Doytchinova BMC structural biology 11, 1-10, 2011 | 76 | 2011 |
| BiPPred: Combined sequence‐and structure‐based prediction of peptide binding to the Hsp70 chaperone BiP M Schneider, M Rosam, M Glaser, A Patronov, H Shah, KC Back, ... Proteins: Structure, Function, and Bioinformatics 84 (10), 1390-1407, 2016 | 69 | 2016 |
| LibINVENT: Reaction-based Generative Scaffold Decoration for in Silico Library Design V Fialková, J Zhao, K Papadopoulos, O Engkvist, EJ Bjerrum, T Kogej, ... Journal of Chemical Information and Modeling 62 (9), 2046-2063, 2021 | 66 | 2021 |
| EpiDOCK: a molecular docking-based tool for MHC class II binding prediction M Atanasova, A Patronov, I Dimitrov, DR Flower, I Doytchinova Protein Engineering, Design & Selection 26 (10), 631-634, 2013 | 66 | 2013 |
| 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, 1-21, 2021 | 57 | 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 | 52 | 2022 |
| Structure-aware multimodal deep learning for drug–protein interaction prediction P Wang, S Zheng, Y Jiang, C Li, J Liu, C Wen, A Patronov, D Qian, ... Journal of chemical information and modeling 62 (5), 1308-1317, 2022 | 51 | 2022 |
| Link-INVENT: generative linker design with reinforcement learning J Guo, F Knuth, C Margreitter, JP Janet, K Papadopoulos, O Engkvist, ... Digital Discovery 2 (2), 392-408, 2023 | 40 | 2023 |
| Improving de novo molecular design with curriculum learning J Guo, V Fialková, JD Arango, C Margreitter, JP Janet, K Papadopoulos, ... Nature Machine Intelligence 4 (6), 555-563, 2022 | 38 | 2022 |
| De novo design with deep generative models based on 3D similarity scoring K Papadopoulos, KA Giblin, JP Janet, A Patronov, O Engkvist Bioorganic & Medicinal Chemistry 44, 116308, 2021 | 29 | 2021 |
| Human-in-the-loop assisted de novo molecular design I Sundin, A Voronov, H Xiao, K Papadopoulos, EJ Bjerrum, M Heinonen, ... Journal of Cheminformatics 14 (1), 86, 2022 | 26 | 2022 |
| Has artificial intelligence impacted drug discovery? A Patronov, K Papadopoulos, O Engkvist Artificial Intelligence in Drug Design, 153-176, 2022 | 24 | 2022 |
| Peptide binding to HLA-DP proteins at pH 5.0 and pH 7.0: a quantitative molecular docking study A Patronov, I Dimitrov, DR Flower, I Doytchinova BMC structural biology 12, 1-14, 2012 | 24 | 2012 |
| Multiple sclerosis: Molecular mimicry of an antimyelin HLA class I restricted T-cell receptor G Rühl, AG Niedl, A Patronov, K Siewert, S Pinkert, M Kalemanov, ... Neuroimmunology & Neuroinflammation 3 (4), e241, 2016 | 15 | 2016 |
| 4-Fluoro-3′, 4′, 5′-trimethoxychalcone as a new anti-invasive agent. From discovery to initial validation in an in vivo metastasis model BI Roman, T De Ryck, A Patronov, SH Slavov, BWA Vanhoecke, ... European journal of medicinal chemistry 101, 627-639, 2015 | 14 | 2015 |
| Icolos: a workflow manager for structure-based post-processing of de novo generated small molecules JH Moore, MR Bauer, J Guo, A Patronov, O Engkvist, C Margreitter Bioinformatics 38 (21), 4951-4952, 2022 | 11 | 2022 |
| Histidine hydrogen bonding in MHC at pH 5 and pH 7 modeled by molecular docking and molecular dynamics simulations I Doytchinova Current Computer-Aided Drug Design 10 (1), 2014 | 10 | 2014 |
