Postdoctoral research fellow working in the Bender group.
Publications
Virtual Screening Directly Identifies New Fragment-Sized Inhibitors of Carboxylesterase Notum with Nanomolar Activity
Journal of medicinal chemistry
(2021)
65
562
(doi: 10.1021/acs.jmedchem.1c01735)
Synergy conformal prediction applied to large-scale bioactivity datasets and in federated learning.
Journal of cheminformatics
(2021)
13
77
(doi: 10.1186/s13321-021-00555-7)
Structural Insights into Notum Covalent Inhibition
Journal of Medicinal Chemistry
(2021)
64
11354
(doi: 10.1021/acs.jmedchem.1c00701)
Deep Learning-Based Conformal Prediction of Toxicity
Journal of Chemical Information and Modeling
(2021)
61
2648
(doi: 10.1021/acs.jcim.1c00208)
Carboxylesterase Notum Is a Druggable Target to Modulate Wnt Signaling.
Journal of medicinal chemistry
(2021)
64
4289
(doi: 10.1021/acs.jmedchem.0c01974)
Assessing the Calibration in Toxicological in Vitro Models with Conformal Prediction
(2021)
(doi: 10.21203/rs.3.rs-220364/v1)
Systematic Analysis of Protein Targets Associated with Adverse Events of Drugs from Clinical Trials and Postmarketing Reports.
Chemical research in toxicology
(2020)
34
365
5-Phenyl-1,3,4-oxadiazol-2(3H)-ones Are Potent Inhibitors of Notum Carboxylesterase Activity Identified by the Optimization of a Crystallographic Fragment Screening Hit.
J Med Chem
(2020)
63
12942
(doi: 10.1021/acs.jmedchem.0c01391)
Changing the HTS Paradigm: AI-Driven Iterative Screening for Hit Finding.
SLAS Discovery
(2020)
26
257
(doi: 10.1177/2472555220949495)
Screening of a Custom-Designed Acid Fragment Library Identifies 1‑Phenylpyrroles and 1‑Phenylpyrrolidines as Inhibitors of Notum Carboxylesterase Activity
J Med Chem
(2020)
63
9464
(doi: 10.1021/acs.jmedchem.0c00660)
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