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
"Bayes affinity fingerprints" improve retrieval rates in virtual screening and define orthogonal bioactivity space: When are multitarget drugs a feasible concept?
Journal of chemical information and modeling
(2006)
46
2445
(doi: 10.1021/ci600197y)
Skeletal diversity construction via a branching synthetic strategy
Chemical Communications
(2006)
3296
(doi: 10.1039/b607710b)
Circular fingerprints: Flexible molecular descriptors with applications from physical chemistry to ADME (vol 9, pg 199, 2006)
IDRUGS
(2006)
9
311
Virtual screening: The king (quite often) has no clothes
ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY
(2006)
231
Analysis of activity space by fragment fingerprints, 2D descriptors, and multitarget dependent transformation of 2D descriptors
Journal of Chemical Information and Modeling
(2006)
46
1078
(doi: 10.1021/ci0500233)
Circular fingerprints: Flexible molecular descriptors with applications from physical chemistry to ADME
IDrugs : the investigational drugs journal
(2006)
9
199
Harvesting Chemical Information from the Internet Using a Distributed Approach: ChemXtreme
J Chem Inf Model
(2006)
46
452
(doi: 10.1021/ci050329+)
Characterizing bitterness: Identification of key structural features and development of a classification model
Journal of chemical information and modeling
(2006)
46
569
(doi: 10.1021/ci0504418)
Diversity Oriented Synthesis: A Challenge for Synthetic Chemists
Ernst Schering Foundation Symposium Proceedings
(2006)
58
47
(doi: 10.1007/978-3-540-37635-4_4)
Molecular Similarity Searching Using COSMO Screening Charges (COSMO/3PP)
Lecture Notes in Computer Science Including Subseries Lecture Notes in Artificial Intelligence and Lecture Notes in Bioinformatics
(2005)
3695 LNBI
175
(doi: 10.1007/11560500_16)
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