| Fpocket: an open source platform for ligand pocket detection V Le Guilloux, P Schmidtke, P Tuffery BMC bioinformatics 10, 1-11, 2009 | 1308 | 2009 |
| rDock: a fast, versatile and open source program for docking ligands to proteins and nucleic acids S Ruiz-Carmona, D Alvarez-Garcia, N Foloppe, AB Garmendia-Doval, ... PLoS computational biology 10 (4), e1003571, 2014 | 511 | 2014 |
| Understanding and predicting druggability. A high-throughput method for detection of drug binding sites P Schmidtke, X Barril Journal of medicinal chemistry 53 (15), 5858-5867, 2010 | 328 | 2010 |
| MDpocket: open-source cavity detection and characterization on molecular dynamics trajectories P Schmidtke, A Bidon-Chanal, FJ Luque, X Barril Bioinformatics 27 (23), 3276-3285, 2011 | 318 | 2011 |
| Fpocket: online tools for protein ensemble pocket detection and tracking P Schmidtke, V Le Guilloux, J Maupetit, P Tuffï¿ ½ry Nucleic acids research 38 (suppl_2), W582-W589, 2010 | 230 | 2010 |
| Shielded hydrogen bonds as structural determinants of binding kinetics: application in drug design P Schmidtke, FJ Luque, JB Murray, X Barril Journal of the American Chemical Society 133 (46), 18903-18910, 2011 | 209 | 2011 |
| Halogens in protein–ligand binding mechanism: a structural perspective NK Shinada, AG de Brevern, P Schmidtke Journal of medicinal chemistry 62 (21), 9341-9356, 2019 | 124 | 2019 |
| Dynamic undocking and the quasi-bound state as tools for drug discovery S Ruiz-Carmona, P Schmidtke, FJ Luque, L Baker, N Matassova, B Davis, ... Nature chemistry 9 (3), 201-206, 2017 | 88 | 2017 |
| Large-scale comparison of four binding site detection algorithms P Schmidtke, C Souaille, F Estienne, N Baurin, RT Kroemer Journal of chemical information and modeling 50 (12), 2191-2200, 2010 | 81 | 2010 |
| Melloddy: Cross-pharma federated learning at unprecedented scale unlocks benefits in qsar without compromising proprietary information W Heyndrickx, L Mervin, T Morawietz, N Sturm, L Friedrich, A Zalewski, ... Journal of chemical information and modeling, 2023 | 21 | 2023 |
| Structural Plasticity and Functional Implications of Internal Cavities in Distal Mutants of Type 1 Non-Symbiotic Hemoglobin AHb1 from Arabidopsis thaliana S Faggiano, S Abbruzzetti, F Spyrakis, E Grandi, C Viappiani, S Bruno, ... The Journal of Physical Chemistry B 113 (49), 16028-16038, 2009 | 21 | 2009 |
| Industry-scale orchestrated federated learning for drug discovery M Oldenhof, G Ács, B Pejó, A Schuffenhauer, N Holway, N Sturm, ... Proceedings of the AAAI Conference on Artificial Intelligence 37 (13), 15576 …, 2023 | 20 | 2023 |
| Identification and characterization of a secondary sodium-binding site and the main selectivity determinants in the human concentrative nucleoside transporter 3 C Arimany-Nardi, A Claudio-Montero, A Viel-Oliva, P Schmidtke, ... Molecular pharmaceutics 14 (6), 1980-1987, 2017 | 17 | 2017 |
| Dynamics of hERG closure allow novel insights into hERG blocking by small molecules P Schmidtke, M Ciantar, I Theret, P Ducrot Journal of Chemical Information and Modeling 54 (8), 2320-2333, 2014 | 17 | 2014 |
| Conformal efficiency as a metric for comparative model assessment befitting federated learning W Heyndrickx, A Arany, J Simm, A Pentina, N Sturm, L Humbeck, L Mervin, ... Artificial Intelligence in the Life Sciences 3, 100070, 2023 | 6 | 2023 |
| Accurate representation of protein-ligand structural diversity in the protein data bank (PDB) NK Shinada, P Schmidtke, AG de Brevern International Journal of Molecular Sciences 21 (6), 2243, 2020 | 4 | 2020 |
| Protein-ligand binding sites. Identification, characterization and interrelations P Schmidtke Universitat de Barcelona, 2011 | 4 | 2011 |
| Druggability prediction D Alvarez‐Garcia, J Seco, P Schmidtke, X Barril Protein‐Ligand Interactions, 265-282, 2012 | 3 | 2012 |
| 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 |
| Method of binding site and binding energy determination by mixed explicit solvent simulations XB Alonso, DA Garcia, P Schmidtke | 2 | 2013 |
Xavier BarrilICREA Research Professor, University of BarcelonaVerified email at ub.edu
