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
Recognizing Pitfalls in Virtual Screening: A Critical Review
J Chem Inf Model
(2012)
52
867
(doi: 10.1021/ci200528d)
Computational prediction of metabolism: Sites, products, SAR, P450 enzyme dynamics, and mechanisms
Journal of Chemical Information and Modeling
(2012)
52
617
(doi: 10.1021/ci200542m)
The challenges involved in modeling toxicity data in silico: A review
Current Pharmaceutical Design
(2012)
18
1266
(doi: 10.2174/138161212799436359)
A-ring dihalogenation increases the cellular activity of combretastatin-templated tetrazoles
ACS medicinal chemistry letters
(2012)
3
177
(doi: 10.1021/ml200149g)
Exploring activity landscapes through molecular reference structures
ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY
(2012)
244
Discovery of potent and selective adenosine receptor ligands via multi-objective design
ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY
(2012)
243
Discovery, design and synthesis of a novel series of non-peptidomimetic inhibitors of XIAP-caspase 9 interactions
ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY
(2012)
243
Understanding and classifying metabolite space and metabolite-likeness.
Plos One
(2011)
6
e28966
(doi: 10.1371/journal.pone.0028966)
Which compound to select in lead optimization? Prospectively validated proteochemometric models guide preclinical development.
PloS one
(2011)
6
e27518
(doi: 10.1371/journal.pone.0027518)
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