|Large-scale prediction and testing of drug activity on side-effect targets|
E Lounkine, MJ Keiser, S Whitebread, D Mikhailov, J Hamon, JL Jenkins, ...
|Structure of the DDB1–CRBN E3 ubiquitin ligase in complex with thalidomide|
ES Fischer, K Böhm, JR Lydeard, H Yang, MB Stadler, S Cavadini, ...
Nature 512 (7512), 49-53, 2014
|Analysis of pharmacology data and the prediction of adverse drug reactions and off‐target effects from chemical structure|
A Bender, J Scheiber, M Glick, JW Davies, K Azzaoui, J Hamon, L Urban, ...
ChemMedChem 2 (6), 861-873, 2007
|Integrating high-content screening and ligand-target prediction to identify mechanism of action|
DW Young, A Bender, J Hoyt, E McWhinnie, GW Chirn, CY Tao, ...
Nature chemical biology 4 (1), 59-68, 2008
|Prediction of biological targets for compounds using multiple-category Bayesian models trained on chemogenomics databases|
Nidhi,†, M Glick, JW Davies, JL Jenkins
Journal of chemical information and modeling 46 (3), 1124-1133, 2006
|How similar are similarity searching methods? A principal component analysis of molecular descriptor space|
A Bender, JL Jenkins, J Scheiber, SCK Sukuru, M Glick, JW Davies
Journal of chemical information and modeling 49 (1), 108-119, 2009
|From in silico target prediction to multi-target drug design: Current databases, methods and applications|
A Koutsoukas, B Simms, J Kirchmair, PJ Bond, AV Whitmore, S Zimmer, ...
Journal of proteomics 74 (12), 2554-2574, 2011
|Bridging chemical and biological space:“target fishing” using 2D and 3D molecular descriptors|
JH Nettles, JL Jenkins, A Bender, Z Deng, JW Davies, M Glick
Journal of medicinal chemistry 49 (23), 6802-6810, 2006
|Modeling promiscuity based on in vitro safety pharmacology profiling data|
K Azzaoui, J Hamon, B Faller, S Whitebread, E Jacoby, A Bender, ...
ChemMedChem: Chemistry Enabling Drug Discovery 2 (6), 874-880, 2007
|Gaining insight into off-target mediated effects of drug candidates with a comprehensive systems chemical biology analysis|
J Scheiber, B Chen, M Milik, SCK Sukuru, A Bender, D Mikhailov, ...
Journal of chemical information and modeling 49 (2), 308-317, 2009
|In silico target fishing: Predicting biological targets from chemical structure|
JL Jenkins, A Bender, JW Davies
Drug Discovery Today: Technologies 3 (4), 413-421, 2006
|Mapping adverse drug reactions in chemical space|
J Scheiber, JL Jenkins, SCK Sukuru, A Bender, D Mikhailov, M Milik, ...
Journal of medicinal chemistry 52 (9), 3103-3107, 2009
|Bivalent sequential binding model of a Bacillus thuringiensis toxin to gypsy moth aminopeptidase N receptor|
JL Jenkins, MK Lee, AP Valaitis, A Curtiss, DH Dean
Journal of Biological Chemistry 275 (19), 14423-14431, 2000
|A 3D similarity method for scaffold hopping from known drugs or natural ligands to new chemotypes|
JL Jenkins, M Glick, JW Davies
Journal of medicinal chemistry 47 (25), 6144-6159, 2004
|Enrichment of high-throughput screening data with increasing levels of noise using support vector machines, recursive partitioning, and laplacian-modified naive bayesian …|
M Glick, JL Jenkins, JH Nettles, H Hitchings, JW Davies
Journal of chemical information and modeling 46 (1), 193-200, 2006
|Streamlining lead discovery by aligning in silico and high-throughput screening|
JW Davies, M Glick, JL Jenkins
Current opinion in chemical biology 10 (4), 343-351, 2006
|A small-molecule inhibitor of the ribonucleolytic activity of human angiogenin that possesses antitumor activity|
RYT Kao, JL Jenkins, KA Olson, ME Key, JW Fett, R Shapiro
Proceedings of the National Academy of Sciences 99 (15), 10066-10071, 2002
|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
|“Bayes affinity fingerprints” improve retrieval rates in virtual screening and define orthogonal bioactivity space: when are multitarget drugs a feasible concept?|
A Bender, JL Jenkins, M Glick, Z Deng, JH Nettles, JW Davies
Journal of chemical information and modeling 46 (6), 2445-2456, 2006
|Chemogenomic data analysis: Prediction of small-molecule targets and the advent of biological fingerprints|
A Bender, DW Young, JL Jenkins, M Serrano, D Mikhailov, PA Clemons, ...
Combinatorial chemistry & high throughput screening 10 (8), 719-731, 2007