skip to content

Data-Driven Drug Discovery and Molecular Informatics

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.

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

Diversity selection of compounds based on 'protein affinity fingerprints' improves sampling of bioactive chemical space.
HP Nguyen, A Koutsoukas, F Mohd Fauzi, G Drakakis, M Maciejewski, RC Glen, A Bender
– Chemical Biology & Drug Design
(2013)
82,
252
In silico target predictions: Defining a benchmarking data set and comparison of performance of the multiclass Naïve Bayes and Parzen-Rosenblatt Window
A Koutsoukas, R Lowe, Y Kalantarmotamedi, HY Mussa, W Klaffke, JBO Mitchell, RC Glen, A Bender
– Journal of chemical information and modeling
(2013)
53,
1957
Computer‐aided (in silico) approaches in the mode‐of‐action analysis and safety assessment of Ostarine and 4‐methylamphetamine
F Mohd Fauzi, A Koutsoukas, A Cunningham, A Gallegos, R Sedefov, A Bender
– Hum Psychopharmacol
(2013)
28,
365
Using machine learning techniques for rationalising phenotypic readouts from a rat sleeping model
G Drakakis, A Koutsoukas, SC Brewerton, DDE Evans, A Bender
– Journal of Cheminformatics
(2013)
5,
P34
In silico target prediction: identification of on- and off-targets for crop protection agents
RK Chiddarwar, A Bender, S Rohrer
– Journal of Cheminformatics
(2013)
5,
p18
Revised classification of kinases based on bioactivity data: the importance of data density and choice of visualization
S Paricharak, T Klenka, M Augustin, UA Patel, A Bender
– Journal of Cheminformatics
(2013)
5,
p24
Annotating targets with pathways: extending approaches to mode of action analysis
S Liggi, A Koutsoukas, YK Motamedi, RC Glen, A Bender
– Journal of Cheminformatics
(2013)
5,
P15
Chemogenomics approaches to rationalising compound action of traditional Chinese and Ayurvedic medicines
FM Fauzi, A Koutsoukas, R Lowe, K Joshi, T-P Fan, A Bender
– Journal of Cheminformatics
(2013)
5,
p44
Relating GPCRs pharmacological space based on ligands chemical similarities
A Koutsoukas, R Torella, G Drakakis, A Bender, RC Glen
– Journal of Cheminformatics
(2013)
5,
P26
Experimental validation of in silico target predictions on synergistic protein targets
I Cortes-Ciriano, A Koutsoukas, O Abian, A Bender, A Velazquez-Campoy
– Journal of Cheminformatics
(2013)
5,
P31
  • <
  • 28 of 42
  • >

Research Interest Groups

Telephone number

01223 762983

Email address