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
Nano-cuprous oxide catalyzed one-pot synthesis of a carbazole-based STAT3 inhibitor: a facile approach via intramolecular C–N bond formation reactions
RSC Advances
(2016)
6
36775
(doi: 10.1039/c6ra01906d)
Understanding cytotoxicity in high-throughput screening collections using an in silico polypharmacological prediction protocol
ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY
(2016)
252
Improved Chemical Structure–Activity Modeling Through Data Augmentation
Journal of Chemical Information and Modeling
(2015)
55
2682
(doi: 10.1021/acs.jcim.5b00570)
ARWAR: A network approach for predicting Adverse Drug Reactions.
Comput Biol Med
(2015)
68
101
How Consistent are Publicly Reported Cytotoxicity Data? Large‐Scale Statistical Analysis of the Concordance of Public Independent Cytotoxicity Measurements
ChemMedChem
(2015)
11
57
(doi: 10.1002/cmdc.201500424)
Target prediction utilising negative bioactivity data covering large chemical space.
Journal of cheminformatics
(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
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