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
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
175
(doi: 10.1007/11560500_16)
Screening for dihydrofolate reductase inhibitors using MOLPRINT 2D, a fast fragment-based method employing the naïve Bayesian classifier: limitations of the descriptor and the importance of balanced chemistry in training and test sets.
Journal of biomolecular screening
(2005)
10
658
(doi: 10.1177/1087057105281048)
Discussion of measures of enrichment in virtual screening: Comparing the information content of descriptors with increasing levels of sophistication
JOURNAL OF CHEMICAL INFORMATION AND MODELING
(2005)
45
1369
(doi: 10.1021/ci0500177)
Assessment of structural diversity in combinatorial synthesis
Current Opinion in Chemical Biology
(2005)
9
304
(doi: 10.1016/j.cbpa.2005.03.004)
General Melting Point Prediction Based on a Diverse Compound Data Set and Artificial Neural Networks
J Chem Inf Model
(2005)
45
581
(doi: 10.1021/ci0500132)
Encoding and decoding graphical chemical structures as two-dimensional (PDF417) barcodes
J Chem Inf Model
(2005)
45
572
(doi: 10.1021/ci049758i)
Molecular surface point environments for virtual screening and the elucidation of binding patterns (MOLPRINT 3D)
J Med Chem
(2004)
47
6569
(doi: 10.1021/jm049611i)
Molecular similarity: a key technique in molecular informatics.
Organic & Biomolecular Chemistry
(2004)
2
3204
(doi: 10.1039/b409813g)
Similarity Searching of Chemical Databases Using Atom Environment Descriptors (MOLPRINT 2D): Evaluation of Performance
Journal of chemical information and computer sciences
(2004)
44
1708
(doi: 10.1021/ci0498719)
Similarity searching using atom environments, information gain based feature selection and the naive Bayesian classifier.
ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY
(2004)
227
U907
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