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
Fishing the Target of Antitubercular Compounds: In Silico Target Deconvolution Model Development and Validation
Journal of Proteome Research
(2009)
8
2788
(doi: 10.1021/pr8010843)
Use of ligand based models for protein domains to predict novel molecular targets and applications to triage affinity chromatography data.
Journal of proteome research
(2009)
8
2575
(doi: 10.1021/pr900107z)
The discovery of antibacterial agents using diversity-oriented synthesis.
Chemical communications (Cambridge, England)
(2009)
2446
(doi: 10.1039/b816852k)
Substructure mining of GPCR ligands reveals activity-class specific functional groups in an unbiased manner
Journal of Chemical Information and Modeling
(2009)
49
348
(doi: 10.1021/ci8003896)
Substructure mining of GPCR ligands reveals activity-class specific functional groups in an unbiased manner.
J Chem Inf Model
(2009)
49
348
(doi: 10.1021/ci8003896)
Gaining insight into off-target mediated effects of drug candidates with a comprehensive systems chemical biology analysis.
Journal of chemical information and modeling
(2009)
49
308
(doi: 10.1021/ci800344p)
Characterization of Activity Landscapes Using 2D and 3D Similarity Methods: Consensus Activity Cliffs
Journal of Chemical Information and Modeling
(2009)
49
477
(doi: 10.1021/ci800379q)
Gaining Insight into Off-Target Mediated Effects of Drug Candidates with a Comprehensive Systems Chemical Biology Analysis.
Journal of Chemical Information and Modeling
(2009)
49
308
(doi: 10.1021/ci800344p)
How Similar Are Similarity Searching Methods? A Principal Component Analysis of Molecular Descriptor Space
J Chem Inf Model
(2009)
49
108
(doi: 10.1021/ci800249s)
Computational methods to support high-content screening: from compound selection and data analysis to postulating target hypotheses.
Expert Opin Drug Discov
(2008)
4
5
(doi: 10.1517/17460440802586434)
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