| Applications of machine learning in drug discovery and development J Vamathevan, D Clark, P Czodrowski, I Dunham, E Ferran, G Lee, B Li, ... Nature reviews Drug discovery 18 (6), 463-477, 2019 | 2231 | 2019 |
| PDB2PQR: expanding and upgrading automated preparation of biomolecular structures for molecular simulations TJ Dolinsky, P Czodrowski, H Li, JE Nielsen, JH Jensen, G Klebe, ... Nucleic acids research 35 (suppl_2), W522-W525, 2007 | 2069 | 2007 |
| Large-scale assessment of binding free energy calculations in active drug discovery projects CEM Schindler, H Baumann, A Blum, D Böse, HP Buchstaller, ... Journal of Chemical Information and Modeling 60 (11), 5457-5474, 2020 | 210 | 2020 |
| A selective chemical probe for exploring the role of CDK8 and CDK19 in human disease T Dale, PA Clarke, C Esdar, D Waalboer, O Adeniji-Popoola, ... Nature chemical biology 11 (12), 973, 2015 | 136 | 2015 |
| Discovery of potent, selective, and orally bioavailable small-molecule modulators of the mediator complex-associated kinases CDK8 and CDK19 A Mallinger, K Schiemann, C Rink, F Stieber, M Calderini, S Crumpler, ... Journal of medicinal chemistry 59 (3), 1078-1101, 2016 | 120 | 2016 |
| Structure-based optimization of potent, selective, and orally bioavailable CDK8 inhibitors discovered by high-throughput screening P Czodrowski, A Mallinger, D Wienke, C Esdar, O Pöschke, M Busch, ... Journal of medicinal chemistry 59 (20), 9337-9349, 2016 | 107 | 2016 |
| Protonation changes upon ligand binding to trypsin and thrombin: structural interpretation based on pKa calculations and ITC experiments P Czodrowski, CA Sotriffer, G Klebe Journal of molecular biology 367 (5), 1347-1356, 2007 | 87 | 2007 |
| TRAPP: A Tool for Analysis of Transient Binding Pockets in Proteins DB Kokh, S Richter, S Henrich, P Czodrowski, F Rippmann, RC Wade Journal of chemical information and modeling 53 (5), 1235-1252, 2013 | 81 | 2013 |
| Structure of the epimerization domain of tyrocidine synthetase A SA Samel, P Czodrowski, LO Essen Acta Crystallographica Section D: Biological Crystallography 70 (5), 1442-1452, 2014 | 77 | 2014 |
| Development, validation, and application of adapted PEOE charges to estimate pKa values of functional groups in protein–ligand complexes P Czodrowski, I Dramburg, CA Sotriffer, G Klebe Proteins: Structure, Function, and Bioinformatics 65 (2), 424-437, 2006 | 74 | 2006 |
| Resistance to avapritinib in PDGFRA-driven GIST is caused by secondary mutations in the PDGFRA kinase domain S Grunewald, LR Klug, T Mühlenberg, J Lategahn, J Falkenhorst, A Town, ... Cancer discovery 11 (1), 108-125, 2021 | 69 | 2021 |
| hERG me out P Czodrowski Journal of chemical information and modeling 53 (9), 2240-2251, 2013 | 62 | 2013 |
| Computational approaches to predict drug metabolism P Czodrowski, JM Kriegl, S Scheuerer, T Fox Expert opinion on drug metabolism & toxicology 5 (1), 15-27, 2009 | 61 | 2009 |
| Count on kappa P Czodrowski Journal of computer-aided molecular design 28, 1049-1055, 2014 | 55 | 2014 |
| Structural and chemical insights into the covalent-allosteric inhibition of the protein kinase Akt N Uhlenbrock, S Smith, J Weisner, I Landel, M Lindemann, TA Le, ... Chemical Science 10 (12), 3573-3585, 2019 | 54 | 2019 |
| The mid-region of parathyroid hormone (1− 34) serves as a functional docking domain in receptor activation A Wittelsberger, M Corich, BE Thomas, BK Lee, A Barazza, P Czodrowski, ... Biochemistry 45 (7), 2027-2034, 2006 | 54 | 2006 |
| 2, 8-Disubstituted-1, 6-naphthyridines and 4, 6-disubstituted-isoquinolines with potent, selective affinity for CDK8/19 A Mallinger, K Schiemann, C Rink, J Sejberg, MA Honey, P Czodrowski, ... ACS medicinal chemistry letters 7 (6), 573-578, 2016 | 52 | 2016 |
| Machine learning meets pK a M Baltruschat, P Czodrowski F1000Research 9, 2020 | 51* | 2020 |
| Tracing changes in protonation: a prerequisite to factorize thermodynamic data of inhibitor binding to aldose reductase H Steuber, P Czodrowski, CA Sotriffer, G Klebe Journal of molecular biology 373 (5), 1305-1320, 2007 | 51 | 2007 |
| Atypical protonation states in the active site of HIV-1 protease: a computational study P Czodrowski, CA Sotriffer, G Klebe Journal of chemical information and modeling 47 (4), 1590-1598, 2007 | 46 | 2007 |
