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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

Bridging Chemical and Biological Data: Implications for Pharmaceutical Drug Discovery
JL Jenkins, J Scheiber, D Mikhailov, A Bender, A Schuffenhauer, B Cornett, V Chan, J Kondracki, B Rohde, JW Davies
(2011)
25
(doi: 10.1002/9781118131411.ch2)
Preface
R Guha, A Bender
– Computational Approaches in Cheminformatics and Bioinformatics
(2011)
(doi: 10.1002/9781118131411)
Substructure-Based Virtual Screening for Adenosine A(2A) Receptor Ligands
E van der Horst, R van der Pijl, T Mulder-Krieger, A Bender, AP Ijzerman
– ChemMedChem
(2011)
6,
2302
(doi: 10.1002/cmdc.201100369)
Libraries from Libraries: Comprehensive characterization of molecular diversity of bis-diazacyclic libraries
F Lopez-Vallejo, A Nefzi, A Bender, JR Owen, IT Nabney, RA Houghten, JL Medina-Franco
– ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY
(2011)
242,
(link to publication)
Chemogenomics approaches for receptor deorphanization and extensions of the chemogenomics concept to phenotypic space.
E van der Horst, JE Peironcely, GJP van Westen, OO van den Hoven, WRJD Galloway, DR Spring, JK Wegner, HWT van Vlijmen, AP Ijzerman, JP Overington, A Bender
– Curr Top Med Chem
(2011)
11,
1964
(doi: 10.2174/156802611796391230)
Ask the experts: focus on computational chemistry.
J Bajorath, ML Barreca, A Bender, R Bryce, M Hutter, C Laggner, C Laughton, Y Martin, J Mitchell, A Padova, S Renner, PM Selzer, W Sherman, W Sippl, C Taft, T Tuccinardi, G Vistoli, P Willett
– Future Medicinal Chemistry
(2011)
3,
909
(doi: 10.4155/fmc.11.57)
Online chemical modeling environment (OCHEM): web platform for data storage, model development and publishing of chemical information
I Sushko, S Novotarskyi, R Körner, AK Pandey, M Rupp, W Teetz, S Brandmaier, A Abdelaziz, VV Prokopenko, VY Tanchuk, R Todeschini, A Varnek, G Marcou, P Ertl, V Potemkin, M Grishina, J Gasteiger, C Schwab, II Baskin, VA Palyulin, EV Radchenko, WJ Welsh, V Kholodovych, D Chekmarev, A Cherkasov, J Aires-de-Sousa, Q-Y Zhang, A Bender, F Nigsch, L Patiny, A Williams, V Tkachenko, IV Tetko
– J Comput Aided Mol Des
(2011)
25,
533
(doi: 10.1007/s10822-011-9440-2)
P-glycoprotein Substrate Models Using Support Vector Machines Based on a Comprehensive Data set
Z Wang, Y Chen, H Liang, A Bender, RC Glen, A Yan
– Journal of Chemical Information and Modeling
(2011)
51,
1447
(doi: 10.1021/ci2001583)
From in silico target prediction to multi-target drug design: Current databases, methods and applications
A Koutsoukas, B Simms, J Kirchmair, PJ Bond, AV Whitmore, S Zimmer, MP Young, JL Jenkins, M Glick, RC Glen, A Bender
– Journal of Proteomics
(2011)
74,
2554
(doi: 10.1016/j.jprot.2011.05.011)
Increased Diversity of Libraries from Libraries: Chemoinformatic Analysis of Bis-Diazacyclic Libraries
F López-Vallejo, A Nefzi, A Bender, JR Owen, IT Nabney, RA Houghten, JL Medina-Franco
– Chemical Biology and Drug Design
(2011)
77,
328
(doi: 10.1111/j.1747-0285.2011.01100.x)
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Research Interest Groups

Biological
Theoretical

Telephone number

01223 762983

Email address

Study at Cambridge

About the University

Research at Cambridge