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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

Applying synergy metrics to combination screening data: agreements, disagreements and pitfalls
AHC Vlot, N Aniceto, MP Menden, G Ulrich-Merzenich, A Bender
– Drug Discovery Today
(2019)
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
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
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
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
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
– Nature communications
(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 C-C, C-N 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
– Bioorg Chem
(2019)
87,
142
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
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