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
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 (Weinheim an der Bergstrasse, Germany)
(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 and 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?
Aquatic toxicology (Amsterdam, Netherlands)
(2018)
201
11
A Fast and Quantitative Method for Post-translational Modification and Variant Enabled Mapping of Peptides to Genomes
Journal of visualized experiments : JoVE
(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)
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