Data-Driven Drug Discovery and Molecular Informatics

Professor Andreas Bender

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

Novel synthetic coumarins that targets NF-κB in Hepatocellular carcinoma
M Neelgundmath, KR Dinesh, CD Mohan, F Li, X Dai, KS Siveen, S Paricharak, DJ Mason, JE Fuchs, G Sethi, A Bender, KS Rangappa, O Kotresh, Basappa
Bioorganic & medicinal chemistry letters
(2014)
25
(doi: 10.1016/j.bmcl.2014.12.065)
Extending in silico mechanism-of-action analysis by annotating targets with pathways: application to cellular cytotoxicity readouts.
S Liggi, G Drakakis, A Koutsoukas, I Cortes-Ciriano, P Martínez-Alonso, TE Malliavin, A Velazquez-Campoy, SC Brewerton, MJ Bodkin, DA Evans, RC Glen, JA Carrodeguas, A Bender
Future medicinal chemistry
(2014)
6
(doi: 10.4155/FMC.14.137)
Target Fishing: A Single-Label or Multi-Label Problem?
AM Afzal, HY Mussa, RE Turner, A Bender, RC Glen
arXiv
(2014)
A community computational challenge to predict the activity of pairs of compounds.
M Bansal, J Yang, C Karan, MP Menden, JC Costello, H Tang, G Xiao, Y Li, J Allen, R Zhong, B Chen, M Kim, T Wang, LM Heiser, R Realubit, M Mattioli, MJ Alvarez, Y Shen, NCI-DREAM Community, D Gallahan, D Singer, J Saez-Rodriguez, Y Xie, G Stolovitzky, A Califano, NCI-DREAM Community
Nature Biotechnology
(2014)
32
(doi: 10.1038/nbt.3052)
Modelling ligand selectivity of serine proteases using integrative proteochemometric approaches improves model performance and allows the multi-target dependent interpretation of features
QU Ain, O Méndez-Lucio, ICO Ciriano, T Malliavin, GJP van Westen, A Bender
Integrative biology : quantitative biosciences from nano to macro
(2014)
6
(doi: 10.1039/c4ib00175c)
Development of a novel azaspirane that targets the Janus kinase-signal transducer and activator of transcription (STAT) pathway in hepatocellular carcinoma in vitro and in vivo.
CD Mohan, H Bharathkumar, KC Bulusu, V Pandey, S Rangappa, JE Fuchs, MK Shanmugam, X Dai, F Li, A Deivasigamani, KM Hui, AP Kumar, PE Lobie, A Bender, Basappa, G Sethi, KS Rangappa
J Biol Chem
(2014)
289
(doi: 10.1074/jbc.m114.601104)
Towards predictive resistance models for agrochemicals by combining chemical and protein similarity via proteochemometric modelling
GJP van Westen, A Bender, JP Overington
Journal of Chemical Biology
(2014)
7
(doi: 10.1007/s12154-014-0112-2)
Synthesis and characterization of novel 2-amino-chromene-nitriles that target Bcl-2 in acute myeloid leukemia cell lines
HK Keerthy, M Garg, CD Mohan, V Madan, D Kanojia, R Shobith, S Nanjundaswamy, DJ Mason, A Bender, Basappa, KS Rangappa, HP Koeffler
PLoS ONE
(2014)
9
(doi: 10.1371/journal.pone.0107118)
Connecting gene expression data from connectivity map and in silico target predictions for small molecule mechanism-of-action analysis
AC Ravindranath, N Perualila-Tan, A Kasim, G Drakakis, S Liggi, SC Brewerton, D Mason, MJ Bodkin, DA Evans, A Bhagwat, W Talloen, HWH Göhlmann, Z Shkedy, A Bender, QSTAR Consortium
Molecular Omics
(2014)
11
(doi: 10.1039/c4mb00328d)
Novel synthetic biscoumarins target tumor necrosis factor-α in hepatocellular carcinoma in vitro and in vivo.
HK Keerthy, CD Mohan, KS Siveen, JE Fuchs, S Rangappa, MS Sundaram, F Li, KS Girish, G Sethi, Basappa, A Bender, KS Rangappa
The Journal of biological chemistry
(2014)
289
(doi: 10.1074/jbc.m114.593855)

Research Interest Groups

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01223 762983

Email address

ab454@cam.ac.uk
Yusuf Hamied Department of Chemistry
Lensfield Road
Cambridge
CB2 1EW
T: +44 (0) 1223 336300
enquiries@ch.cam.ac.uk
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T: 01223 762983

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