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
Modelling of compound combination effects and applications to efficacy and toxicity: state-of-the-art, challenges and perspectives
Drug discovery today
(2015)
21
225
(doi: 10.1016/j.drudis.2015.09.003)
Chemically Aware Model Builder (camb): An R package for property and bioactivity modelling of small molecules
J Cheminform
(2015)
7
45
(doi: 10.1186/s13321-015-0086-2)
Synergy Maps: exploring compound combinations using network-based visualization
J Cheminform
(2015)
7
36
(doi: 10.1186/s13321-015-0090-6)
Synthesis of 1,2-benzisoxazole tethered 1,2,3-triazoles that exhibit anticancer activity in acute myeloid leukemia cell lines by inhibiting histone deacetylases, and inducing p21 and tubulin acetylation.
Bioorganic and Medicinal Chemistry
(2015)
23
6157
(doi: 10.1016/j.bmc.2015.07.069)
Design, synthesis and evaluation of semi-synthetic triazole-containing caffeic acid analogues as 5-lipoxygenase inhibitors.
European journal of medicinal chemistry
(2015)
101
223
(doi: 10.1016/j.ejmech.2015.07.011)
Screening of quinoline, 1,3-benzoxazine, and 1,3-oxazine-based small molecules against isolated methionyl-tRNA synthetase and A549 and HCT116 cancer cells including an in silico binding mode analysis
Organic and Biomolecular Chemistry
(2015)
13
9381
(doi: 10.1039/c5ob00791g)
Using a Human Disease Network for augmenting prior knowledge about diseases
Intelligent Data Analysis
(2015)
19
897
(doi: 10.3233/IDA-150750)
Metrabase: a cheminformatics and bioinformatics database for small molecule transporter data analysis and (Q)SAR modeling
Journal of Cheminformatics
(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)
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