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

Identifying Novel Adenosine Receptor Ligands by Simultaneous Proteochemometric Modeling of Rat and Human Bioactivity Data
GJP van Westen, OO van den Hoven, R van der Pijl, T Mulder-Krieger, H de Vries, JK Wegner, AP Ijzerman, HWT van Vlijmen, A Bender
Journal of medicinal chemistry
(2012)
55
(doi: 10.1021/jm3003069)
Multi-objective evolutionary design of adenosine receptor ligands
E van der Horst, P Marqués-Gallego, T Mulder-Krieger, J van Veldhoven, J Kruisselbrink, A Aleman, MTM Emmerich, J Brussee, A Bender, AP Ijzerman
Journal of Chemical Information and Modeling
(2012)
52
(doi: 10.1021/ci2005115)
A Prospective Cross-Screening Study on G-Protein-Coupled Receptors: Lessons Learned in Virtual Compound Library Design
MPA Sanders, L Roumen, E van der Horst, JR Lane, HF Vischer, J van Offenbeek, H de Vries, S Verhoeven, KY Chow, F Verkaar, MW Beukers, R McGuire, R Leurs, AP Ijzerman, J de Vlieg, IJP de Esch, GJR Zaman, JPG Klomp, A Bender, C de Graaf
J Med Chem
(2012)
55
(doi: 10.1021/jm300280e)
Recognizing pitfalls in virtual screening: a critical review.
T Scior, A Bender, G Tresadern, JL Medina-Franco, K Martínez-Mayorga, T Langer, K Cuanalo-Contreras, DK Agrafiotis
J Chem Inf Model
(2012)
52
(doi: 10.1021/ci200528d)
Computational prediction of metabolism: Sites, products, SAR, P450 enzyme dynamics, and mechanisms
J Kirchmair, MJ Williamson, JD Tyzack, L Tan, PJ Bond, A Bender, RC Glen
Journal of Chemical Information and Modeling
(2012)
52
(doi: 10.1021/ci200542m)
Computational Prediction of Metabolism: Sites, Products, SAR, P450 Enzyme Dynamics, and Mechanisms
J Kirchmair, MJ Williamson, JD Tyzack, L Tan, PJ Bond, A Bender, RC Glen
J Chem Inf Model
(2012)
52
(doi: 10.1021/ci200542m)
The Challenges Involved in Modeling Toxicity Data In Silico: A Review
MP Gleeson, S Modi, A Bender, RLM Robinson, J Kirchmair, M Promkatkaew, S Hannongbua, RC Glen
Current Pharmaceutical Design
(2012)
18
(doi: 10.2174/138161212799436359)
The challenges involved in modeling toxicity data in silico: A review
MP Gleeson, S Modi, A Bender, RL Marchese Robinson, J Kirchmair, M Promkatkaew, S Hannongbua, RC Glen
Current Pharmaceutical Design
(2012)
18
(doi: 10.2174/138161212799436359)
A-ring dihalogenation increases the cellular activity of combretastatin-templated tetrazoles.
TM Beale, DM Allwood, A Bender, PJ Bond, JD Brenton, DS Charnock-Jones, SV Ley, RM Myers, JW Shearman, J Temple, J Unger, CA Watts, J Xian
ACS medicinal chemistry letters
(2012)
3
(doi: 10.1021/ml200149g)
Exploring activity landscapes through molecular reference structures
D Marcus, HY Mussa, A Bender, RC Glen
ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY
(2012)
244

Research Interest Groups

Biological
Theory

Telephone number

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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