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
Melting point prediction employing k-nearest neighbor algorithms and genetic parameter optimization.
Journal of Chemical Information and Modeling
(2006)
46
2412
(doi: 10.1021/ci060149f)
Chemoinformatics-Based Classification of Prohibited Substances Employed for Doping in Sport
J Chem Inf Model
(2006)
46
2369
(doi: 10.1021/ci0601160)
Bridging chemical and biological space: "Target Fishing" using 2D and 3D molecular descriptors
ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY
(2006)
232
293
"Bayes affinity fingerprints" Improve retrieval rates in virtual screening and define orthogonal bioactivity space: When are multitarget drugs a feasible concept?
Journal of chemical information and modeling
(2006)
46
2445
(doi: 10.1021/ci600197y)
Skeletal diversity construction via a branching synthetic strategy.
Chem Commun (Camb)
(2006)
3296
(doi: 10.1039/b607710b)
Circular fingerprints: Flexible molecular descriptors with applications from physical chemistry to ADME (vol 9, pg 199, 2006)
IDRUGS
(2006)
9
311
Virtual screening: The king (quite often) has no clothes
ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY
(2006)
231
Analysis of Activity Space by Fragment Fingerprints, 2D Descriptors, and Multitarget Dependent Transformation of 2D Descriptors
J Chem Inf Model
(2006)
46
1078
(doi: 10.1021/ci0500233)
Circular fingerprints: flexible molecular descriptors with applications from physical chemistry to ADME.
Idrugs
(2006)
9
199
Harvesting chemical information from the Internet using a distributed approach: ChemXtreme
J Chem Inf Model
(2006)
46
452
(doi: 10.1021/ci050329+)
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