Reader for Molecular Informatics
Co-founder of Healx Ltd.
Co-founder of PharmEnable Ltd.
- Committed to developing new life science data analysis methods (AI/ML/data science) and their application, primarily related to chemical biology, drug discovery and in silico toxicology
- Expertise comprises data ranging from chemical structure and gene expression data to phenotypic readouts and preclinical information, applied to both efficacy- and safety/tox-related questions
- Collaborating with academic research groups, as well as pharmaceutical, chemical, and consumer goods companies (Eli Lilly, AstraZeneca, GSK, BASF, Johnson&Johnson/Janssen, Unilever, ...)
- Co-founder/founding CTO and current SAB member of Healx Ltd. (data-driven drug repurposing for rare diseases, and beyond); co-founder of PharmEnable Ltd.; SAB member of Lhasa Ltd. (toxicology and metabolism prediction) and Cresset Ltd.
- Currently leading a group of ca. 15 PhD students, postdocs, project students and visitors at the Centre for Molecular Informatics at the University of Cambridge, http://www-ucc.ch.cam.ac.uk/
Publications
Prediction of UGT-mediated Metabolism Using the Manually Curated MetaQSAR Database
– ACS Med Chem Lett
(2019)
10,
633
Characterizing ABC-Transporter Substrate-Likeness Using a Clean-Slate Genetic Background
– Frontiers in pharmacology
(2019)
10,
448
(DOI: 10.3389/fphar.2019.00448)
Maximizing gain in high-throughput screening using conformal prediction.
– J Cheminform
(2018)
10,
7
(DOI: 10.1186/s13321-018-0260-4)
Systemic neurotransmitter responses to clinically approved and experimental neuropsychiatric drugs.
– Nature communications
(2018)
9,
4699
(DOI: 10.1038/s41467-018-07239-1)
Erratum: Discovery of a non-toxic [1,2,4]triazolo[1,5-a]pyrimidin-7-one (WS-10) that modulates ABCB1-mediated multidrug resistance (MDR) (Bioorganic & Medicinal Chemistry (2018) 26(18) (5006–5017)(S0968089618306692)(10.1016/j.bmc.2018.08.021))
– Bioorganic and Medicinal Chemistry
(2018)
26,
5974
(DOI: 10.1016/j.bmc.2018.10.027)
Deep Confidence: A Computationally Efficient Framework for Calculating Reliable Prediction Errors for Deep Neural Networks
– Journal of Chemical Information and Modeling
(2019)
59,
1269
(DOI: 10.1021/acs.jcim.8b00542)
Information-Derived Mechanistic Hypotheses for Structural Cardiotoxicity.
– Chemical Research in Toxicology
(2018)
31,
1119
Discovery of a small-molecule inhibitor of specific serine residue BAD phosphorylation
– Proceedings of the National Academy of Sciences
(2018)
115,
E10505
(DOI: 10.1073/pnas.1804897115)
Prospectively Validated Proteochemometric Models for the Prediction of Small Molecule Binding to Bromodomain Proteins
– Journal of chemical information and modeling
(2018)
58,
1870
(DOI: 10.1021/acs.jcim.8b00400)
Discovering Highly Potent Molecules from an Initial Set of Inactives Using Iterative Screening.
– Journal of chemical information and modeling
(2018)
58,
2000
(DOI: 10.1021/acs.jcim.8b00376)
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