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
Target prediction utilising negative bioactivity data covering large chemical space.
J Cheminform
(2015)
7
51
(doi: 10.1186/s13321-015-0098-y)
Corrigendum to “Design, synthesis and evaluation of semi-synthetic triazole-containing caffeic acid analogues as 5-lipoxygenase inhibitors” [Eur. J. Med. Chem. 101 (2015) 573–583] (European Journal of Medicinal Chemistry (2015) 101 (573–583), (S0223523415301434), (10.1016/j.ejmech.2015.07.011))
European Journal of Medicinal Chemistry
(2015)
103
223
(doi: 10.1016/j.ejmech.2015.08.050)
A nano-MgO and ionic liquid-catalyzed 'green' synthesis protocol for the development of adamantyl-imidazolo-thiadiazoles as anti-tuberculosis agents targeting sterol 14α-demethylase (CYP51)
PloS one
(2015)
10
e0139798
(doi: 10.1371/journal.pone.0139798)
Development of Novel Triazolo-Thiadiazoles from Heterogeneous "Green" Catalysis as Protein Tyrosine Phosphatase 1B Inhibitors
Sci Rep
(2015)
5
14195
(doi: 10.1038/srep14195)
Improved large-scale prediction of growth inhibition patterns using the NCI60 cancer cell line panel.
Bioinformatics
(2015)
32
85
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)
Which kinase to hit in NCI-60? From a selectivity problem to a multitarget solution
ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY
(2015)
250
Synergy Maps: exploring compound combinations using network-based visualization
Journal of Cheminformatics
(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 & medicinal chemistry
(2015)
23
6157
(doi: 10.1016/j.bmc.2015.07.069)
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