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Department of Chemistry

 
Portrait of ab454

Reader for Molecular Informatics

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.
  • 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, http://www-ucc.ch.cam.ac.uk/

Publications

Leveraging heterogeneous data from GHS toxicity annotations, molecular and protein target descriptors and Tox21 assay readouts to predict and rationalise acute toxicity
CHG Allen, LH Mervin, SY Mahmoud, A Bender
– Journal of Cheminformatics
(2019)
11,
36
KekuleScope: prediction of cancer cell line sensitivity and compound potency using convolutional neural networks trained on compound images
I Cortes-Ciriano, A Bender
– Journal of Cheminformatics
(2019)
11,
41
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
– Current protocols in chemical biology
(2019)
11,
e73
Understanding conditional associations between ToxCast in vitro readouts and the hepatotoxicity of compounds using rule-based methods
SY Mahmoud, F Svensson, A Zoufir, D Modos, AM Afzal, A Bender
– Chemical research in toxicology
(2019)
acs.chemrestox.8b00382
Triazole-Pyridine Dicarbonitrile Targets Phosphodiesterase 4 to Induce Anticancer Activity 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)
cbdv.201900234
KekuleScope: prediction of cancer cell line sensitivity and compound potency using convolutional neural networks trained on compound images
I Cortés-Ciriano, A Bender
– J Cheminform
(2019)
11,
41
Community assessment to advance computational prediction of cancer drug combinations in a pharmacogenomic screen
MP Menden, D Wang, MJ Mason, B Szalai, KC Bulusu, Y Guan, T Yu, J Kang, M Jeon, R Wolfinger, T Nguyen, M Zaslavskiy, AstraZeneca-Sanger Drug Combination DREAM Consortium, IS Jang, Z Ghazoui, ME Ahsen, R Vogel, EC Neto, T Norman, EKY Tang, MJ Garnett, GYD Veroli, S Fawell, G Stolovitzky, J Guinney, JR Dry, J Saez-Rodriguez
– Nat Commun
(2019)
10,
2674
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
Synthesis of CC, CN coupled novel substituted dibutyl benzothiazepinone derivatives and evaluation of their thrombin inhibitory activity.
CP Baburajeev, CD Mohan, V Pandey, S Rangappa, N Shivalingegowda, L Kalash, S Devaraja, A Bender, PE Lobie, KS Rangappa, Basappa
– Bioorganic Chemistry
(2019)
87,
142
P011 Signalling and transcriptional network propagation uncovers novel ulcerative colitis pathogenetic pathways from single-nucleotide polymorphisms
D Modos, J Brooks, P Sudhakar, B Verstockt, B Alexander-Dann, A Zoufir, D Fazekas, S Vermeire, T Korcsmaros, A Bender
– Journal of Crohn's and Colitis
(2019)
13,
s091
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Research Group

Research Interest Groups

Telephone number

01223 762983

Email address

ab454@cam.ac.uk