| Synthesis, biological evaluation and molecular docking of N-phenyl thiosemicarbazones as urease inhibitors A Hameed, KM Khan, ST Zehra, R Ahmed, Z Shafiq, SM Bakht, M Yaqub, ... Bioorganic chemistry 61, 51-57, 2015 | 79 | 2015 |
| Integrating FATE/critical data studies into data science curricula: where are we going and how do we get there? J Bates, D Cameron, A Checco, P Clough, F Hopfgartner, S Mazumdar, ... Proceedings of the 2020 conference on fairness, accountability, and …, 2020 | 57 | 2020 |
| Matched molecular pairs derived by retrosynthetic fragmentation AV de León, J Bajorath MedChemComm 5 (1), 64-67, 2014 | 54 | 2014 |
| Effect of missing data on multitask prediction methods A de la Vega de León, B Chen, VJ Gillet Journal of cheminformatics 10, 1-12, 2018 | 41 | 2018 |
| Prediction of activity cliffs using condensed graphs of reaction representations, descriptor recombination, support vector machine classification, and support vector regression D Horvath, G Marcou, A Varnek, S Kayastha, A de la Vega de León, ... Journal of Chemical Information and Modeling 56 (9), 1631-1640, 2016 | 39 | 2016 |
| Follow up: Advancing the activity cliff concept, part II D Stumpfe, AV de León, D Dimova, J Bajorath F1000Research 3, 2014 | 30 | 2014 |
| Identification of a series of hair-cell MET channel blockers that protect against aminoglycoside-induced ototoxicity EJ Kenyon, NK Kirkwood, SR Kitcher, RJ Goodyear, M Derudas, ... JCI insight 6 (7), 2021 | 26 | 2021 |
| Monitoring the progression of structure–activity relationship information during lead optimization V Shanmugasundaram, L Zhang, S Kayastha, A de la Vega de León, ... Journal of medicinal chemistry 59 (9), 4235-4244, 2016 | 25 | 2016 |
| Prediction of compound potency changes in matched molecular pairs using support vector regression A de la Vega de León, J Bajorath Journal of Chemical Information and Modeling 54 (10), 2654-2663, 2014 | 24 | 2014 |
| Identification of compounds that rescue otic and myelination defects in the zebrafish adgrg6 (gpr126) mutant E Diamantopoulou, S Baxendale, A de la Vega de León, A Asad, ... Elife 8, e44889, 2019 | 20 | 2019 |
| Predicting bioactive conformations and binding modes of macrocycles A Anighoro, A de la Vega de León, J Bajorath Journal of computer-aided molecular design 30, 841-849, 2016 | 20 | 2016 |
| Chemical space visualization: transforming multidimensional chemical spaces into similarity-based molecular networks A de la Vega de León, J Bajorath Future medicinal chemistry 8 (14), 1769-1778, 2016 | 18 | 2016 |
| Systematic identification of matching molecular series and mapping of screening hits A de la Vega de León, Y Hu, J Bajorath Molecular informatics 33 (4), 257-263, 2014 | 10 | 2014 |
| Analysis of the benefits of imputation models over traditional QSAR models for toxicity prediction M Walter, LN Allen, A de la Vega de León, SJ Webb, VJ Gillet Journal of Cheminformatics 14 (1), 32, 2022 | 9 | 2022 |
| Design of a three-dimensional multitarget activity landscape A De La Vega De Leon, J Bajorath Journal of chemical information and modeling 52 (11), 2876-2883, 2012 | 9 | 2012 |
| Formation of activity cliffs is accompanied by systematic increases in ligand efficiency from lowly to highly potent compounds A de la Vega de León, J Bajorath The AAPS journal 16, 335-341, 2014 | 7 | 2014 |
| Draft genome sequence of the steroid degrader Rhodococcus ruber strain Chol-4 L Fernández de las Heras, S Alonso, A de la Vega de León, D Xavier, ... Genome announcements 1 (3), 10.1128/genomea. 00215-13, 2013 | 7 | 2013 |
| Amyloid binding and beyond: a new approach for Alzheimer's disease drug discovery targeting Aβo–PrP C binding and downstream pathways JD Grayson, MP Baumgartner, CDS Souza, SJ Dawes, IG El Idrissi, ... Chemical Science 12 (10), 3768-3785, 2021 | 6 | 2021 |
| Matched molecular pair-based data sets for computer-aided medicinal chemistry Y Hu, AV de León, B Zhang, J Bajorath F1000Research 3, 2014 | 6 | 2014 |
| A screen of pharmacologically active compounds to identify modulators of the Adgrg6/Gpr126 signalling pathway in zebrafish embryos A Asad, NO Shahidan, A de la Vega de León, GR Wiggin, TT Whitfield, ... Basic & Clinical Pharmacology & Toxicology 133 (4), 364-377, 2023 | 3 | 2023 |
Dilyana DimovaPostdoc, University of BonnVerified email at bit.uni-bonn.de
