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
Bridging Chemical and Biological Space: “Target Fishing” Using 2D and 3D Molecular Descriptors
– Journal of Medicinal Chemistry
(2006)
49,
6802
(doi: 10.1021/jm060902w)
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
– Journal of chemical information and modeling
(2006)
46,
2369
(doi: 10.1021/ci0601160)
Bridging chemical and biological space: "Target Fishing" using 2D and 3D molecular descriptors
– ABSTR PAP AM CHEM S
(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
– Chemical communications (Cambridge, England)
(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.
– Journal of Chemical Information and Modeling
(2006)
46,
1078
(doi: 10.1021/ci0500233)
Circular fingerprints: flexible molecular descriptors with applications from physical chemistry to ADME.
– IDrugs : the investigational drugs journal
(2006)
9,
199
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