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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

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
– Chemical research in toxicology
(2020)
33,
137
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
– Journal of Cerebral Blood Flow and Metabolism
(2020)
0271678X2091600
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
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
Applying drug synergy metrics to oncology combination screening data: agreements, disagreements and pitfalls
AHC Vlot, N Aniceto, MP Menden, G Ulrich-Merzenich, A Bender
– Drug Discovery Today
(2019)
24,
2286
Elucidating Compound Mechanism of Action and Predicting Cytotoxicity Using Machine Learning Approaches, Taking Prediction Confidence into Account.
G Drakakis, I Cortés-Ciriano, B Alexander-Dann, A Bender
– Curr Protoc Chem Biol
(2019)
11,
e73
Reliable Prediction Errors for Deep Neural Networks Using Test-Time Dropout.
I Cortés-Ciriano, A Bender
– Journal of Chemical Information and Modeling
(2019)
59,
3330
Triazole-Pyridine Dicarbonitrile Targets Phosphodiesterase 4 to Induce Cytotoxicity in Lung Carcinoma Cells
HK Keerthy, S Mohan, Basappa, H Bharathkumar, S Rangappa, F Svensson, A Bender, CD Mohan, KS Rangappa, R Bhatnagar
– Chemistry & Biodiversity
(2019)
16,
e1900234
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Research Group

Research Interest Groups

Telephone number

01223 762983

Email address

ab454@cam.ac.uk