- I have experience in Academia, Regulation and Industry.
- Currently part of the the AI in Drug Discovery Horizon 2020 PhD project.
- My interests include ML in drug discovery and explainable AI.
- Check out the registry-factory PyPI or GitHub to use dynamic registration and invocation of objects! GitHub: registry-factory
Contact
Languages and Tools:
Publications
- Investigations into the efficiency of computer-aided synthesis planning
Hartog, P.B.R., Westerlund, F.M., Tetko, I.V., Genheden, S.
Preprint in preparation - Using test-time augmentation to investigate explainable AI: inconsistencies between method, model and human intuition
Hartog, P.B.R., Krüger, F., Genheden, S., Tetko, I.V.
Journal of Cheminformatics, 16(1), 39. 10.1186/s13321-024-00824-1 - The openOCHEM consensus model is the best-performing open-source predictive model in the First EUOS/SLAS Joint Compound Solubility Challenge
Hunklinger, A., Hartog, P.B.R., Šícho, M., Godin, G., Tetko, I.V.
SLAS Discovery 29 (2), 100144 10.1016/j.slasd.2024.01.005 - Proteochemometric Modeling Identifies Chemically Diverse Norepinephrine Transporter Inhibitors
Bongers, B.J., Sijben, H.J., Hartog, P.B.R., Tarnovskiy, A., IJzerman, A.P., Heitman, L.H., van Westen, G.J.P.
Journal of Chemical Information and Modeling, 63(6), 1745-1755. 10.1021/acs.jcim.2c01645 - Label-free high-throughput screening assay for the identification of norepinephrine transporter (NET/SLC6A2) inhibitors
Sijben, H.J., van Oostveen, W.M., Hartog, P.B.R., Stucchi, L., Rossignoli, A., Maresca, G., Scarabottolo, L., IJzerman, A.P., Heitman, L.H.
Scientific Reports, 11(1), 12290. 10.1038/s41598-021-91700-7