Postdoctoral research fellow working in the Bender group.
Publications
Conformal Regression for Quantitative Structure-Activity Relationship Modeling-Quantifying Prediction Uncertainty
Journal of Chemical Information and Modeling
(2018)
58
1132
(doi: 10.1021/acs.jcim.8b00054)
Computer-aided design of multi-target ligands at A1R, A2AR and PDE10A, key proteins in neurodegenerative diseases.
Journal of cheminformatics
(2017)
9
67
(doi: 10.1186/s13321-017-0249-4)
Orthologue chemical space and its influence on target prediction
Bioinformatics (Oxford, England)
(2017)
34
72
Fragment-Based Drug Discovery of Phosphodiesterase Inhibitors.
Journal of medicinal chemistry
(2017)
61
1415
(doi: 10.1021/acs.jmedchem.7b00404)
Improving Screening Efficiency through Iterative Screening Using Docking and Conformal Prediction.
J Chem Inf Model
(2017)
57
439
(doi: 10.1021/acs.jcim.6b00532)
Modelling compound cytotoxicity using conformal prediction and PubChem HTS data.
Toxicology research
(2017)
6
73
(doi: 10.1039/c6tx00252h)
Virtual Screening for Transition State Analogue Inhibitors of IRAP Based on Quantum Mechanically Derived Reaction Coordinates
J Chem Inf Model
(2015)
55
1984
(doi: 10.1021/acs.jcim.5b00359)
Toward a benchmarking data set able to evaluate ligand- and structure-based virtual screening using public HTS data.
Journal of Chemical Information and Modeling
(2015)
55
343
(doi: 10.1021/ci5005465)
Efficient and Selective Palladium-Catalysed C-3 Urea Couplings to 3,5-Dichloro-2(1H)-pyrazinones
European Journal of Organic Chemistry
(2015)
2015
978
(doi: 10.1002/ejoc.201403405)
Inhibition of Insulin‐Regulated Aminopeptidase (IRAP) by Arylsulfonamides
ChemistryOpen
(2014)
3
256
(doi: 10.1002/open.201402027)
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