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
Prediction of PARP Inhibition with Proteochemometric Modelling and Conformal Prediction
Molecular Informatics
(2015)
34
357
(doi: 10.1002/minf.201400165)
A multi-label approach to target prediction taking ligand promiscuity into account.
Journal of Cheminformatics
(2015)
7
24
(doi: 10.1186/s13321-015-0071-9)
Synthesis and characterization of novel oxazines and demonstration that they specifically target cyclooxygenase 2
Bioorganic & Medicinal Chemistry Letters
(2015)
25
2931
(doi: 10.1016/j.bmcl.2015.05.047)
Using transcriptomics to guide lead optimization in drug discovery projects: Lessons learned from the QSTAR project
Drug Discovery Today
(2015)
20
505
(doi: 10.1016/j.drudis.2014.12.014)
Comparing Global and Local Likelihood Score Thresholds in Multiclass Laplacian-Modified Naive Bayes Protein Target Prediction
Combinatorial Chemistry & High Throughput Screening
(2015)
18
323
Proteochemometric modelling coupled to in silico target prediction: an integrated approach for the simultaneous prediction of polypharmacology and binding affinity/potency of small molecules.
Journal of Cheminformatics
(2015)
7
15
(doi: 10.1186/s13321-015-0063-9)
Prediction of PARP Inhibition with Proteochemometric Modelling and Conformal Prediction
Mol Inform
(2015)
34
357
(doi: 10.1002/minf.201400165)
Cheminformatics Research at the Unilever Centre for Molecular Science Informatics Cambridge.
Molecular informatics
(2015)
34
626
(doi: 10.1002/minf.201400166)
Applications of proteochemometrics - from species extrapolation to cell line sensitivity modelling
BMC Bioinformatics
(2015)
16
A4
(doi: 10.1186/1471-2105-16-s3-a4)
Microwave-assisted synthesis, characterization and cytotoxic studies of novel estrogen receptor α ligands towards human breast cancer cells.
Bioorg Med Chem Lett
(2015)
25
1804
(doi: 10.1016/j.bmcl.2015.01.030)
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