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Department of Chemistry

 
Portrait of ab454

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.

Personal Website

  • 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

Comparison of Scaling Methods to Obtain Calibrated Probabilities of Activity for Protein-Ligand Predictions.
LH Mervin, AM Afzal, O Engkvist, A Bender
– Journal of Chemical Information and Modeling
(2020)
acs.jcim.0c00476
Systematic analysis of protein targets associated with adverse events of drugs from clinical trials and post-marketing reports
I Smit, A Afzal, C Allen, F Svensson, T Hanser, A Bender
(2020)
QSAR-derived affinity fingerprints (part 2): modeling performance for potency prediction
I Cortés-Ciriano, C Škuta, A Bender, D Svozil
– Journal of Cheminformatics
(2020)
12,
41
QSAR-derived affinity fingerprints (part 1): Fingerprint construction and modeling performance for similarity searching, bioactivity classification and scaffold hopping
C Škuta, I Cortés-Ciriano, W Dehaen, P Kříž, GJP Van Westen, IV Tetko, A Bender, D Svozil
– Journal of Cheminformatics
(2020)
12,
39
EMDIP: An Entropy Measure to Discover Important Proteins in PPI networks
H Bashiri, H Rahmani, V Bashiri, D Módos, A Bender
– Comput Biol Med
(2020)
120,
103740
Understanding Conditional Associations between ToxCast in Vitro Readouts and the Hepatotoxicity of Compounds Using Rule-Based Methods
SY Mahmoud, F Svensson, A Zoufir, D Módos, AM Afzal, A Bender
– Chem Res Toxicol
(2020)
33,
137
Transcriptomics predicts compound synergy in drug and natural product treated glioblastoma cells.
L-L Pruteanu, L Kopanitsa, D Módos, E Kletnieks, E Samarova, A Bender, LD Gomez, DS Bailey
– PLoS ONE
(2020)
15,
e0239551
Neurochemical underpinning of hemodynamic response to neuropsychiatric drugs: A meta- and cluster analysis of preclinical studies
LH Mervin, E Mitricheva, NK Logothetis, A Bifone, A Bender, HR Noori
– J Cereb Blood Flow Metab
(2020)
271678X20916003
Integrated network analysis using patient-specific single-nucleotide polymorphism profiles uncovers new pathways involved in ulcerative colitis pathogenesis
D Modos, J Brooks, P Sudhakar, B Verstockt, B Alexander-Dann, A Zoufir, D Fazekas, S Vermeire, T Korcsmaros, A Bender
– JOURNAL OF CROHNS & COLITIS
(2020)
14,
S092
Establishing GPCR Targets of hMAO Active Anthraquinones from Cassia obtusifolia Linn Seeds Using in Silico and in Vitro Methods
P Paudel, SH Seong, FM Fauzi, A Bender, HA Jung, JS Choi
– ACS Omega
(2020)
5,
7705
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Research Group

Research Interest Groups

Telephone number

01223 762983

Email address

ab454@cam.ac.uk