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
"Plate cherry picking": A novel semi-sequential screening paradigm for cheaper, faster, information-rich compound selection
SLAS Discovery
(2007)
12
320
(doi: 10.1177/1087057107299427)
Support vector inductive logic programming outperforms the Naive Bayes Classifier and inductive logic programming for the classification of bioactive chemical compounds
Journal of Computer Aided Molecular Design
(2007)
21
269
(doi: 10.1007/s10822-007-9113-3)
Flexible 3D pharmacophores as descriptors of dynamic biological space.
Journal of Molecular Graphics and Modelling
(2007)
26
622
(doi: 10.1016/j.jmgm.2007.02.005)
Evolved cellular automata for protein secondary structure prediction imitate the determinants for folding observed in nature
In Silico Biology: Journal of Biological Systems Modeling and Multi-Scale Simulation
(2007)
7
87
(doi: 10.3233/isb-00277)
In silico target fishing: Predicting biological targets from chemical structure
Drug Discovery Today Technologies
(2006)
3
413
(doi: 10.1016/j.ddtec.2006.12.008)
Chapter 9 Molecular Similarity: Advances in Methods, Applications and Validations in Virtual Screening and QSAR.
Annu Rep Comput Chem
(2006)
2
141
Bridging chemical and biological space: "Target fishing" using 2D and 3D molecular descriptors
J Med Chem
(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
J Chem Inf Model
(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
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