Currently also: Chief Informatics and Technology Officer (CITO) at Pangea Botanica, London/UK and Berlin/Germany
Previous positions:
Director Digital Chemistry at NUVISAN Berlin
Associate Director Computational ADME and Safety (Clinical Pharmacology & Safety Sciences/Data Science and Artificial Intelligence - CPSS/DSAI) at AstraZeneca Cambridge
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.
- Coordinator of the Computational & In Silico Toxicology Specialty Section of the British Toxicology Society (BTS)
- Steering Committee Member of the Cambridge Alliance on Medicines Safety (CAMS)
- 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, https://www-cmi.ch.cam.ac.uk/centre-molecular-informatics
Publications
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
5006
(doi: 10.1016/j.bmc.2018.08.021)
Can the inhibition of cytochrome P450 in aquatic invertebrates due to azole fungicides be estimated with in silico and in vitro models and extrapolated between species?
Aquat Toxicol
(2018)
201
11
A Fast and Quantitative Method for Post-translational Modification and Variant Enabled Mapping of Peptides to Genomes.
Journal of Visualized Experiments
(2018)
2018
57633
(doi: 10.3791/57633)
Conformal Regression for Quantitative Structure-Activity Relationship Modeling - Quantifying Prediction Uncertainty
J Chem Inf Model
(2018)
58
1132
(doi: 10.1021/acs.jcim.8b00054)
A systematic and prospectively validated approach for identifying synergistic drug combinations against malaria.
Malaria journal
(2018)
17
160
(doi: 10.1186/s12936-018-2294-5)
Special Issue: Cheminformatics in Drug Discovery
ChemMedChem
(2018)
13
467
(doi: 10.1002/cmdc.201800123)
eMolTox: Prediction of molecular toxicity with confidence
Bioinformatics
(2018)
34
2508
Common Structural and Pharmacophoric Features of mPGES-1 and LTC4S
Future Med Chem
(2018)
10
259
(doi: 10.4155/fmc-2017-0123)
MD-assisted approach for designing multi-target ligands at A2AR and PDE10A that elevate cyclic AMP
ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY
(2018)
256
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