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Ye Hu
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Recent progress in understanding activity cliffs and their utility in medicinal chemistry: miniperspective
D Stumpfe, Y Hu, D Dimova, J Bajorath
Journal of medicinal chemistry 57 (1), 18-28, 2014
1982014
MMP-cliffs: systematic identification of activity cliffs on the basis of matched molecular pairs
X Hu, Y Hu, M Vogt, D Stumpfe, J Bajorath
Journal of chemical information and modeling 52 (5), 1138-1145, 2012
1922012
Recent advances in scaffold hopping: miniperspective
Y Hu, D Stumpfe, J Bajorath
Journal of medicinal chemistry 60 (4), 1238-1246, 2017
1632017
Compound promiscuity: what can we learn from current data?
Y Hu, J Bajorath
Drug discovery today 18 (13-14), 644-650, 2013
1442013
How frequently are pan-assay interference compounds active? Large-scale analysis of screening data reveals diverse activity profiles, low global hit frequency, and many …
S Jasial, Y Hu, J Bajorath
Journal of medicinal chemistry 60 (9), 3879-3886, 2017
1062017
Computational exploration of molecular scaffolds in medicinal chemistry: Miniperspective
Y Hu, D Stumpfe, J Bajorath
Journal of medicinal chemistry 59 (9), 4062-4076, 2016
982016
Lessons learned from molecular scaffold analysis
Y Hu, D Stumpfe, J Bajorath
Journal of chemical information and modeling 51 (8), 1742-1753, 2011
842011
Current compound coverage of the kinome: miniperspective
Y Hu, N Furtmann, J Bajorath
Journal of medicinal chemistry 58 (1), 30-40, 2015
752015
Advancing the activity cliff concept
Y Hu, D Stumpfe, J Bajorath
F1000Research 2, 2013
702013
Entering the ‘big data’era in medicinal chemistry: molecular promiscuity analysis revisited
Y Hu, J Bajorath
Future science OA 3 (2), FSO179, 2017
642017
Molecular scaffolds with high propensity to form multi-target activity cliffs
Y Hu, J Bajorath
Journal of chemical information and modeling 50 (4), 500-510, 2010
612010
From structure–activity to structure–selectivity relationships: quantitative assessment, selectivity cliffs, and key compounds
L Peltason, Y Hu, J Bajorath
ChemMedChem: Chemistry Enabling Drug Discovery 4 (11), 1864-1873, 2009
592009
Extending the activity cliff concept: structural categorization of activity cliffs and systematic identification of different types of cliffs in the ChEMBL database
Y Hu, J Bajorath
Journal of chemical information and modeling 52 (7), 1806-1811, 2012
562012
Polypharmacology directed compound data mining: identification of promiscuous chemotypes with different activity profiles and comparison to approved drugs
Y Hu, J Bajorath
Journal of chemical information and modeling 50 (12), 2112-2118, 2010
562010
Activity-relevant similarity values for fingerprints and implications for similarity searching
S Jasial, Y Hu, M Vogt, J Bajorath
F1000Research 5 (591), 591, 2016
542016
Exploring compound promiscuity patterns and multi-target activity spaces
Y Hu, D Gupta-Ostermann, J Bajorath
Computational and structural biotechnology journal 9 (13), e201401003, 2014
512014
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
512009
Learning from ‘big data’: compounds and targets
Y Hu, J Bajorath
Drug Discovery Today 4 (19), 357-360, 2014
492014
Determining the degree of promiscuity of extensively assayed compounds
S Jasial, Y Hu, J Bajorath
PLoS One 11 (4), e0153873, 2016
482016
High-resolution view of compound promiscuity
Y Hu, J Bajorath
F1000Research 2, 2013
472013
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