Professor of Molecular Informatics
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
QSAR-derived affinity fingerprints (part 2): Modeling performance for potency prediction
– J Cheminform
(2020)
12,
41
(DOI: 10.1186/s13321-020-00444-5)
QSAR-derived affinity fingerprints (part 1): fingerprint construction and modeling performance for similarity searching, bioactivity classification and scaffold hopping.
– Journal of cheminformatics
(2020)
12,
39
(DOI: 10.1186/s13321-020-00443-6)
Neurochemical underpinning of hemodynamic response to neuropsychiatric drugs: A meta- and cluster analysis of preclinical studies
– Journal of Cerebral Blood Flow and Metabolism
(2020)
41,
874
(DOI: 10.1177/0271678X20916003)
EMDIP: An Entropy Measure to Discover Important Proteins in PPI networks.
– Computers in biology and medicine
(2020)
120,
103740
Establishing GPCR Targets of hMAO Active Anthraquinones from Cassia obtusifolia Linn Seeds Using In Silico and In Vitro Methods.
– ACS Omega
(2020)
5,
7705
(DOI: 10.1021/acsomega.0c00684)
Prediction and mechanistic analysis of Drug-Induced Liver Injury (DILI) based on chemical structure
(2020)
(DOI: 10.21203/rs.3.rs-16599/v1)
Chapter 5 Concepts and Applications of Conformal Prediction in Computational Drug Discovery
(2020)
63
(DOI: 10.1039/9781788016841-00063)
Integrated network analysis using patient-specific single-nucleotide polymorphism profiles uncovers new pathways involved in ulcerative colitis pathogenesis
– JOURNAL OF CROHNS & COLITIS
(2020)
14,
S092
Understanding Conditional Associations between ToxCast in Vitro Readouts and the Hepatotoxicity of Compounds Using Rule-Based Methods.
– Chemical research in toxicology
(2019)
33,
137
Applying synergy metrics to combination screening data: agreements, disagreements and pitfalls
– Drug Discov Today
(2019)
24,
2286
(DOI: 10.1016/j.drudis.2019.09.002)
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