| DoGSiteScorer: a web server for automatic binding site prediction, analysis and druggability assessment A Volkamer, D Kuhn, F Rippmann, M Rarey Bioinformatics 28 (15), 2074-2075, 2012 | 532 | 2012 |
| Combining global and local measures for structure-based druggability predictions A Volkamer, D Kuhn, T Grombacher, F Rippmann, M Rarey Journal of chemical information and modeling 52 (2), 360-372, 2012 | 496 | 2012 |
| KinMap: a web-based tool for interactive navigation through human kinome data S Eid, S Turk, A Volkamer, F Rippmann, S Fulle BMC bioinformatics 18, 1-6, 2017 | 309 | 2017 |
| Analyzing the topology of active sites: on the prediction of pockets and subpockets A Volkamer, A Griewel, T Grombacher, M Rarey Journal of chemical information and modeling 50 (11), 2041-2052, 2010 | 276 | 2010 |
| 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 | 223 | 2017 |
| Deep Learning in Virtual Screening: Recent Applications and Developments TB Kimber, Y Chen, A Volkamer International Journal of Molecular Sciences 22 (9), 4435, 2021 | 156 | 2021 |
| Advances and challenges in computational target prediction D Sydow, L Burggraaff, A Szengel, HWT van Vlijmen, AP IJzerman, ... Journal of chemical information and modeling 59 (5), 1728-1742, 2019 | 123 | 2019 |
| Artificial intelligence for natural product drug discovery MW Mullowney, KR Duncan, SS Elsayed, N Garg, JJJ van der Hooft, ... Nature Reviews Drug Discovery, 1-22, 2023 | 119 | 2023 |
| MEN1 mutations mediate clinical resistance to menin inhibition F Perner, EM Stein, DV Wenge, S Singh, J Kim, A Apazidis, ... Nature 615 (7954), 913-919, 2023 | 95 | 2023 |
| TeachOpenCADD: a teaching platform for computer-aided drug design using open source packages and data D Sydow, A Morger, M Driller, A Volkamer Journal of cheminformatics 11 (1), 1-7, 2019 | 62 | 2019 |
| Open science discovery of potent noncovalent SARS-CoV-2 main protease inhibitors ML Boby, D Fearon, M Ferla, M Filep, L Koekemoer, MC Robinson, ... Science 382 (6671), eabo7201, 2023 | 60 | 2023 |
| CACHE (Critical Assessment of Computational Hit-finding Experiments): A public–private partnership benchmarking initiative to enable the development of computational methods … S Ackloo, R Al-awar, RE Amaro, CH Arrowsmith, H Azevedo, RA Batey, ... Nature Reviews Chemistry 6 (4), 287-295, 2022 | 60 | 2022 |
| Revealing cytotoxic substructures in molecules using deep learning HE Webel, TB Kimber, S Radetzki, M Neuenschwander, M Nazaré, ... Journal of computer-aided molecular design 34 (7), 731-746, 2020 | 48 | 2020 |
| Truly target-focused pharmacophore modeling: a novel tool for mapping intermolecular surfaces J Mortier, P Dhakal, A Volkamer Molecules 23 (8), 1959, 2018 | 44 | 2018 |
| Pocketome of human kinases: prioritizing the ATP binding sites of (yet) untapped protein kinases for drug discovery A Volkamer, S Eid, S Turk, S Jaeger, F Rippmann, S Fulle Journal of chemical information and modeling 55 (3), 538-549, 2015 | 42 | 2015 |
| Open science discovery of oral non-covalent SARS-CoV-2 main protease inhibitor therapeutics H Achdout, A Aimon, E Bar-David, H Barr, A Ben-Shmuel, J Bennett, ... bioRxiv, 2020.10. 29.339317, 2021 | 40 | 2021 |
| Is Structure-Based Drug Design Ready for Selectivity Optimization? SK Albanese, JD Chodera, A Volkamer, S Keng, R Abel, L Wang Journal of Chemical Information and Modeling 60 (12), 6211-6227, 2020 | 37 | 2020 |
| 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 | 36 | 2023 |
| Protein pocket and ligand shape comparison and its application in virtual screening M Wirth, A Volkamer, V Zoete, F Rippmann, O Michielin, M Rarey, ... Journal of computer-aided molecular design 27, 511-524, 2013 | 34 | 2013 |
| TeachOpenCADD-KNIME: a teaching platform for computer-aided drug design using KNIME workflows D Sydow, M Wichmann, J Rodríguez-Guerra, D Goldmann, G Landrum, ... Journal of chemical information and modeling 59 (10), 4083-4086, 2019 | 32 | 2019 |
Matthias RareyProfessor, Universität Hamburg, ZBH - Zentrum für BioinformatikVerified email at uni-hamburg.de
