Reader for Molecular Informatics
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.
- 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, http://www-ucc.ch.cam.ac.uk/
Publications
Reliable Prediction Errors for Deep Neural Networks Using Test-Time Dropout
– Journal of Chemical Information and Modeling
(2019)
acs.jcim.9b00297
(DOI: 10.1021/acs.jcim.9b00297)
KekuleScope: prediction of cancer cell line sensitivity and compound potency using convolutional neural networks trained on compound images
– JOURNAL OF CHEMINFORMATICS
(2019)
11,
ARTN 41
(DOI: 10.1186/s13321-019-0364-5)
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)
Synthesis of C–C, C–N 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)
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)
P011 Signalling and transcriptional network propagation uncovers novel ulcerative colitis pathogenetic pathways from single-nucleotide polymorphisms
– Journal of Crohn's and Colitis
(2019)
13,
S091
(DOI: 10.1093/ecco-jcc/jjy222.135)
Systems genomics of ulcerative colitis: combining GWAS and signalling networks for patient stratification and individualised drug targeting in ulcerative colitis
– Journal of Crohn's and Colitis
(2019)
13,
S006
(DOI: 10.1093/ecco-jcc/jjy222.009)
Sulfated Ceria Catalyzed Synthesis of Imidazopyridines and Their Implementation as DNA Minor Groove Binders.
– Chemistry & biodiversity
(2019)
16,
e1800435
(DOI: 10.1002/cbdv.201800435)
Correction to: Concordance analysis of microarray studies identifies representative gene expression changes in Parkinson's disease: A comparison of 33 human and animal studies (BMC Neurology (2017) 17 (58) DOI: 10.1186/s12883-017-0838-x)
– BMC Neurology
(2019)
19,
16
(DOI: 10.1186/s12883-019-1240-7)
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