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

Comparison of Cellular Morphological Descriptors and Molecular Fingerprints for the Prediction of Cytotoxicity- And Proliferation-Related Assays
S Seal, H Yang, L Vollmers, A Bender
Chemical research in toxicology
(2021)
34
(doi: 10.1021/acs.chemrestox.0c00303)
Artificial intelligence in drug discovery: what is realistic, what are illusions? Part 2: a discussion of chemical and biological data
A Bender, I Cortes-Ciriano
Drug discovery today
(2021)
26
(doi: 10.1016/j.drudis.2020.11.037)
A demonstration of improved constraints on primordial gravitational waves with delensing
PAR Ade, Z Ahmed, M Amiri, AJ Anderson, JE Austermann, JS Avva, D Barkats, RB Thakur, JA Beall, AN Bender, BA Benson, F Bianchini, CA Bischoff, LE Bleem, JJ Bock, H Boenish, E Bullock, V Buza, JE Carlstrom, CL Chang, JR Cheshire, HC Chiang, T-L Chou, R Citron, J Connors, CC Moran, J Cornelison, TM Crawford, AT Crites, M Crumrine, A Cukierman, T de Haan, M Dierickx, MA Dobbs, L Duband, W Everett, S Fatigoni, JP Filippini, S Fliescher, J Gallicchio, EM George, TS Germaine, N Goeckner-Wald, DC Goldfinger, J Grayson, N Gupta, G Hall, M Halpern, NW Halverson, S Harrison, S Henderson, JW Henning, SR Hildebrandt, GC Hilton, GP Holder, WL Holzapfel, JD Hrubes, N Huang, J Hubmayr, H Hui, KD Irwin, J Kang, KS Karkare, E Karpel, S Kefeli, SA Kernasovskiy, L Knox, JM Kovac, CL Kuo, K Lau, AT Lee, EM Leitch, D Li, A Lowitz, A Manzotti, JJ McMahon, KG Megerian, SS Meyer, M Millea, LM Mocanu, L Moncelsi, J Montgomery, A Nadolski, T Namikawa, T Natoli, CB Netterfield, HT Nguyen, JP Nibarger, G Noble, V Novosad, R O’Brient, RW Ogburn, Y Omori, S Padin, S Palladino, S Patil, T Prouve, C Pryke, B Racine, CL Reichardt, CD Reintsema, S Richter, JE Ruhl, BR Saliwanchik, KK Schaffer, A Schillaci, BL Schmitt, R Schwarz, CD Sheehy, C Sievers, G Smecher, A Soliman, AA Stark, B Steinbach, RV Sudiwala, GP Teply, KL Thompson, JE Tolan, C Tucker, AD Turner, C Umiltà, T Veach, JD Vieira, AG Vieregg, A Wandui, G Wang, AC Weber, N Whitehorn, DV Wiebe, J Willmert, CL Wong, WLK Wu, H Yang, V Yefremenko, KW Yoon, E Young, C Yu, L Zeng, C Zhang
Physical Review D
(2021)
103
(doi: 10.1103/physrevd.103.022004)
Towards understanding antimicrobial activity, cytotoxicity and the mode of action of dichapetalins A and M using in silico and in vitro studies.
MA Chama, D Modos, LH Mervin, KB-A Owusu, DM Ayine-Tora, B Egyir, L Paemka, G Yankson, M Ohashi, AM Afzal, A Bender
Toxicon
(2021)
193
(doi: 10.1016/j.toxicon.2021.01.002)
Prediction and mechanistic analysis of drug-induced liver injury (DILI) based on chemical structure
A Liu, M Walter, P Wright, A Bartosik, D Dolciami, A Elbasir, H Yang, A Bender
Biol Direct
(2021)
16
(doi: 10.1186/s13062-020-00285-0)
Artificial Intelligence in Drug Discovery and Computational Safety: What is Realistic, What are Illusions?
A Bender
TOXICOLOGY LETTERS
(2021)
350
Inferring longitudinal cascades of mechanistic events in drug-induced liver injury from transcriptomic and histopathology data using sequential pattern and rule mining
A Liu, A Bender, J Munoz-Muriedas
NAUNYN-SCHMIEDEBERGS ARCHIVES OF PHARMACOLOGY
(2021)
394
A transcriptomics-based new approach methodology (NAM) identifies points of departure (PoDs) of adaptive stress in HepG2 cells
D Basili, B Chambers, M Liddell, J Houghton, A White, I Shah, A Middleton, A Bender
TOXICOLOGY LETTERS
(2021)
350
Chapter 5. Concepts and Applications of Conformal Prediction in Computational Drug Discovery
I Cortés-Ciriano, A Bender
(2021)
2021-January
(doi: 10.1039/9781788016841-00063)
Prediction of inotropic effect based on calcium transients in human iPSC-derived cardiomyocytes using novel waveform parameters and a modified random forest algorithm
H Yang, O Obrezanova, A Pointon, W Stebbeds, J Francis, KA Beattie, P Clements, JS Harvey, GF Smith, A Bender
TOXICOLOGY LETTERS
(2021)
350

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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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