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
Elucidating Compound Mechanism of Action and Predicting Cytotoxicity Using Machine Learning Approaches, Taking Prediction Confidence into Account.
Current Protocols in Chemical Biology
(2019)
11
e73
(doi: 10.1002/cpch.73)
Concepts and Applications of Conformal Prediction in Computational Drug Discovery
(2019)
KekuleScope: prediction of cancer cell line sensitivity and compound potency using convolutional neural networks trained on compound images.
Journal of Cheminformatics
(2019)
11
41
(doi: 10.1186/s13321-019-0364-5)
Community assessment to advance computational prediction of cancer drug combinations in a pharmacogenomic screen
Nat Commun
(2019)
10
2674
(doi: 10.1038/s41467-019-09799-2)
Reliable Prediction Errors for Deep Neural Networks Using Test-Time Dropout.
Journal of chemical information and modeling
(2019)
59
3330
(doi: 10.1021/acs.jcim.9b00297)
Leveraging heterogeneous data from GHS toxicity annotations, molecular and protein target descriptors and Tox21 assay readouts to predict and rationalise acute toxicity
Journal of Cheminformatics
(2019)
11
36
(doi: 10.1186/s13321-019-0356-5)
Characterizing ABC-Transporter Substrate-Likeness Using a Clean-Slate Genetic Background
Frontiers in Pharmacology
(2019)
10
448
(doi: 10.3389/fphar.2019.00448)
Sulfated Ceria Catalyzed Synthesis of Imidazopyridines and Their Implementation as DNA Minor Groove Binders
Chemistry & biodiversity
(2019)
16
e1800435
(doi: 10.1002/cbdv.201800435)
Synthesis of CC, CN coupled novel substituted dibutyl benzothiazepinone derivatives and evaluation of their thrombin inhibitory activity.
Bioorg Chem
(2019)
87
142
(doi: 10.1016/j.bioorg.2019.03.004)
Prediction of UGT-mediated Metabolism Using the Manually Curated MetaQSAR Database.
ACS medicinal chemistry letters
(2019)
10
633
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