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
Bayesian methods in virtual screening and chemical biology.
– Methods in Molecular Biology
(2010)
672,
175
(doi: 10.1007/978-1-60761-839-3_7)
Nonsubjective clustering scheme for multiconformer databases
– ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY
(2010)
240,
Scaffold diversity analysis using scaffold retrieval curves and an entropy-based measure
– ABSTR PAP AM CHEM S
(2010)
240,
A novel chemogenomics analysis of G protein-coupled receptors (GPCRs) and their ligands: A potential strategy for receptor de-orphanization
– BMC bioinformatics
(2010)
11,
316
(doi: 10.1186/1471-2105-11-316)
Dynamic clustering threshold reduces conformer ensemble size while maintaining a biologically relevant ensemble.
– J Comput Aided Mol Des
(2010)
24,
675
(doi: 10.1007/s10822-010-9365-1)
Prospective validation of a comprehensive in silico hERG model and its applications to commercial compound and drug databases.
– ChemMedChem
(2010)
5,
716
(doi: 10.1002/cmdc.201000024)
Mining protein dynamics from sets of crystal structures using "consensus structures"
– Protein Science
(2010)
19,
742
(doi: 10.1002/pro.350)
Metabolite identification pipeline based on MS fragmentation
– ABSTR PAP AM CHEM S
(2010)
239,
Knowledge‐Based and Computational Approaches to In Vitro Safety Pharmacology
(2010)
43,
297
(doi: 10.1002/9783527627448.ch13)
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