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
Metrabase: a cheminformatics and bioinformatics database for small molecule transporter data analysis and (Q)SAR modeling
J Cheminform
(2015)
7
31
(doi: 10.1186/s13321-015-0083-5)
Comparing the Influence of Simulated Experimental Errors on 12 Machine Learning Algorithms in Bioactivity Modeling Using 12 Diverse Data Sets.
Journal of chemical information and modeling
(2015)
55
1413
(doi: 10.1021/acs.jcim.5b00101)
Synthesis and characterization of novel oxazines and demonstration that they specifically target cyclooxygenase 2
Bioorganic and Medicinal Chemistry Letters
(2015)
25
2931
(doi: 10.1016/j.bmcl.2015.05.047)
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)
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
Molecular Informatics
(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)
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