Reader for Molecular Informatics
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
QSAR-derived affinity fingerprints (part 1): Fingerprint construction and modeling performance for similarity searching, bioactivity classification and scaffold hopping
– Journal of Cheminformatics
(2020)
12,
39
(DOI: 10.1186/s13321-020-00443-6)
EMDIP: An Entropy Measure to Discover Important Proteins in PPI networks.
– Comput Biol Med
(2020)
120,
103740
Understanding Conditional Associations between ToxCast in Vitro Readouts and the Hepatotoxicity of Compounds Using Rule-Based Methods
– Chemical research in toxicology
(2020)
33,
137
Neurochemical underpinning of hemodynamic response to neuropsychiatric drugs: A meta- and cluster analysis of preclinical studies
– Journal of Cerebral Blood Flow and Metabolism
(2020)
0271678X2091600
(DOI: 10.1177/0271678x20916003)
Establishing GPCR Targets of hMAO Active Anthraquinones from Cassia obtusifolia Linn Seeds Using In Silico and In Vitro Methods
– ACS Omega
(2020)
5,
7705
(DOI: 10.1021/acsomega.0c00684)
Integrated network analysis using patient-specific single-nucleotide polymorphism profiles uncovers new pathways involved in ulcerative colitis pathogenesis
– JOURNAL OF CROHNS & COLITIS
(2020)
14,
S092
Applying drug synergy metrics to oncology combination screening data: agreements, disagreements and pitfalls
– Drug Discovery Today
(2019)
24,
2286
(DOI: 10.1016/j.drudis.2019.09.002)
Elucidating Compound Mechanism of Action and Predicting Cytotoxicity Using Machine Learning Approaches, Taking Prediction Confidence into Account.
– Curr Protoc Chem Biol
(2019)
11,
e73
(DOI: 10.1002/cpch.73)
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)
Triazole-Pyridine Dicarbonitrile Targets Phosphodiesterase 4 to Induce Cytotoxicity in Lung Carcinoma Cells
– Chemistry & Biodiversity
(2019)
16,
e1900234
(DOI: 10.1002/cbdv.201900234)
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