| Large-scale prediction and testing of drug activity on side-effect targets E Lounkine, MJ Keiser, S Whitebread, D Mikhailov, J Hamon, JL Jenkins, ... Nature 486 (7403), 361-367, 2012 | 940 | 2012 |
| Identifying mechanism-of-action targets for drugs and probes E Gregori-Puigjané, V Setola, J Hert, BA Crews, JJ Irwin, E Lounkine, ... Proceedings of the National Academy of Sciences 109 (28), 11178-11183, 2012 | 216 | 2012 |
| Discovery of orally active inhibitors of brahma homolog (BRM)/SMARCA2 ATPase activity for the treatment of brahma related gene 1 (BRG1)/SMARCA4-mutant cancers JPN Papillon, K Nakajima, CD Adair, J Hempel, AO Jouk, RG Karki, ... Journal of medicinal chemistry 61 (22), 10155-10172, 2018 | 177 | 2018 |
| Rethinking molecular similarity: comparing compounds on the basis of biological activity PM Petrone, B Simms, F Nigsch, E Lounkine, P Kutchukian, A Cornett, ... ACS chemical biology 7 (8), 1399-1409, 2012 | 173 | 2012 |
| Dark chemical matter as a promising starting point for drug lead discovery AM Wassermann, E Lounkine, D Hoepfner, G Le Goff, FJ King, C Studer, ... Nature chemical biology 11 (12), 958-966, 2015 | 145 | 2015 |
| SARANEA: a freely available program to mine structure− activity and structure− selectivity relationship information in compound data sets E Lounkine, M Wawer, AM Wassermann, J Bajorath Journal of chemical information and modeling 50 (1), 68-78, 2010 | 91 | 2010 |
| Data structures and computational tools for the extraction of SAR information from large compound sets M Wawer, E Lounkine, AM Wassermann, J Bajorath Drug Discovery Today 15 (15-16), 630-639, 2010 | 78 | 2010 |
| Cheminformatics tools for analyzing and designing optimized small-molecule collections and libraries N Moret, NA Clark, M Hafner, Y Wang, E Lounkine, M Medvedovic, ... Cell chemical biology 26 (5), 765-777. e3, 2019 | 69 | 2019 |
| Biodiversity of small molecules–a new perspective in screening set selection PM Petrone, AM Wassermann, E Lounkine, P Kutchukian, B Simms, ... Drug discovery today 18 (13-14), 674-680, 2013 | 65 | 2013 |
| Improving the Search Performance of Extended Connectivity Fingerprints through Activity‐Oriented Feature Filtering and Application of a Bit‐Density‐Dependent Similarity Function Y Hu, E Lounkine, J Bajorath ChemMedChem: Chemistry Enabling Drug Discovery 4 (4), 540-548, 2009 | 56 | 2009 |
| Evolution of Novartis’ small molecule screening deck design A Schuffenhauer, N Schneider, S Hintermann, D Auld, J Blank, S Cotesta, ... Journal of medicinal chemistry 63 (23), 14425-14447, 2020 | 55 | 2020 |
| Reverse translation of adverse event reports paves the way for de-risking preclinical off-targets M Maciejewski, E Lounkine, S Whitebread, P Farmer, W DuMouchel, ... Elife 6, e25818, 2017 | 51 | 2017 |
| Similarity searching using fingerprints of molecular fragments involved in protein− ligand interactions L Tan, E Lounkine, J Bajorath Journal of chemical information and modeling 48 (12), 2308-2312, 2008 | 49 | 2008 |
| Systematic analysis of public domain compound potency data identifies selective molecular scaffolds across druggable target families Y Hu, AM Wassermann, E Lounkine, J Bajorath Journal of medicinal chemistry 53 (2), 752-758, 2010 | 47 | 2010 |
| A screening pattern recognition method finds new and divergent targets for drugs and natural products AM Wassermann, E Lounkine, L Urban, S Whitebread, S Chen, K Hughes, ... ACS chemical biology 9 (7), 1622-1631, 2014 | 43 | 2014 |
| Formal concept analysis for the identification of molecular fragment combinations specific for active and highly potent compounds E Lounkine, J Auer, J Bajorath Journal of medicinal chemistry 51 (17), 5342-5348, 2008 | 43 | 2008 |
| Bioturbo similarity searching: combining chemical and biological similarity to discover structurally diverse bioactive molecules AM Wassermann, E Lounkine, M Glick Journal of chemical information and modeling 53 (3), 692-703, 2013 | 37 | 2013 |
| The opportunities of mining historical and collective data in drug discovery AM Wassermann, E Lounkine, JW Davies, M Glick, LM Camargo Drug Discovery Today 20 (4), 422-434, 2015 | 35 | 2015 |
| Computational methods for early predictive safety assessment from biological and chemical data F Nigsch, E Lounkine, P McCarren, B Cornett, M Glick, K Azzaoui, ... Expert Opinion on Drug Metabolism & Toxicology 7 (12), 1497-1511, 2011 | 33 | 2011 |
| Activity-aware clustering of high throughput screening data and elucidation of orthogonal structure–activity relationships E Lounkine, F Nigsch, JL Jenkins, M Glick Journal of chemical information and modeling 51 (12), 3158-3168, 2011 | 23 | 2011 |
Jürgen BajorathProfessor of Life Science Informatics, University of BonnVerified email at bit.uni-bonn.de
