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
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)
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)
Synthesis of structurally diverse N-substituted quaternary carbon containing small molecules from α,α-disubstituted propargyl amino esters
– Chemistry
(2018)
24,
13681
(doi: 10.1002/chem.201803143)
Understanding and predicting disease relationships through similarity fusion.
– Bioinformatics
(2018)
35,
1213
Structure-based design of allosteric calpain-1 inhibitors populating a novel bioactivity space
– Eur J Med Chem
(2018)
157,
1264
(doi: 10.1016/j.ejmech.2018.08.049)
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)
Extending in Silico Protein Target Prediction Models to Include Functional Effects.
– Frontiers in pharmacology
(2018)
9,
613
(doi: 10.3389/fphar.2018.00613)
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?
– Aquatic Toxicology
(2018)
201,
11
A Fast and Quantitative Method for Post-translational Modification and Variant Enabled Mapping of Peptides to Genomes.
– J Vis Exp
(2018)
2018,
57633
(doi: 10.3791/57633)
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)
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