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
Modelling ligand selectivity of serine proteases using integrative proteochemometric approaches improves model performance and allows the multi-target dependent interpretation of features
Integr. Biol.
(2014)
6
1023
(doi: 10.1039/c4ib00175c)
How diverse are diversity assessment methods? A comparative analysis and benchmarking of molecular descriptor space
J. Chem. Inf. Model.
(2013)
54
230
(doi: 10.1021/ci400469u)
Are phylogenetic trees suitable for chemogenomics analyses of bioactivity data sets: the importance of shared active compounds and choosing a suitable data embedding method, as exemplified on Kinases.
Journal of Cheminformatics
(2013)
5
49
(doi: 10.1186/1758-2946-5-49)
Abstract B96: Design, synthesis and biological evaluation of a novel allosteric inhibitor of HSET that damages cancer cells with supernumerary centrosomes.
Molecular Cancer Therapeutics
(2013)
12
B96
Design, synthesis, and biological evaluation of an allosteric inhibitor of HSET that targets cancer cells with supernumerary centrosomes
Chemistry and Biology
(2013)
20
1399
Experimental Confirmation of New Drug–Target Interactions Predicted by Drug Profile Matching
Journal of Medicinal Chemistry
(2013)
56
8377
(doi: 10.1021/jm400813y)
Extensions to in silico bioactivity predictions using pathway annotations and differential pharmacology analysis: Application to xenopus laevis phenotypic readouts
Molecular informatics
(2013)
32
1009
(doi: 10.1002/minf.201300102)
Benchmarking of protein descriptor sets in proteochemometric modeling (part 2): modeling performance of 13 amino acid descriptor sets
Journal of Cheminformatics
(2013)
5
42
(doi: 10.1186/1758-2946-5-42)
Benchmarking of protein descriptor sets in proteochemometric modeling (part 2): modeling performance of 13 amino acid descriptor sets
Journal of Cheminformatics
(2013)
5
42
(doi: 10.1186/1758-2946-5-41)
Diversity Selection of Compounds Based on ‘Protein Affinity Fingerprints’ Improves Sampling of Bioactive Chemical Space
Chemical Biology and Drug Design
(2013)
82
252
(doi: 10.1111/cbdd.12155)
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