|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
|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
|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
|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, 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
|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
|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
|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
|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
|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
|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
|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
|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
|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
|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
|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
|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
|Chemotography for multi-target SAR analysis in the context of biological pathways|
E Lounkine, P Kutchukian, P Petrone, JW Davies, M Glick
Bioorganic & medicinal chemistry 20 (18), 5416-5427, 2012
|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
|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