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

Synthesis and Inhibitory Assessment of ACE2 Inhibitors for SARS-CoV-2: An In Silico and In Vitro Study
X Wang, J He, L Hosseini-Gerami, M Thomas, S Thompson, J Ford, S Ortalli, Z Chen, G Destro, A Bender, F Aigbirhio, V Gouverneur
The Journal of Organic Chemistry
(2025)
(doi: 10.1021/acs.joc.5c00918)
Identification of nanomolar adenosine A<sub>2A</sub> receptor ligands using reinforcement learning and structure-based drug design.
M Thomas, PG Matricon, RJ Gillespie, M Napiórkowska, H Neale, JS Mason, J Brown, K Harwood, C Fieldhouse, NA Swain, T Geng, NM O’Boyle, F Deflorian, A Bender, C de Graaf
Nature Communications
(2025)
16
(doi: 10.1038/s41467-025-60629-0)
Machine Learning for Toxicity Prediction Using Chemical Structures: Pillars for Success in the Real World.
S Seal, M Mahale, M García-Ortegón, CK Joshi, L Hosseini-Gerami, A Beatson, M Greenig, M Shekhar, A Patra, C Weis, A Mehrjou, A Badré, B Paisley, R Lowe, S Singh, F Shah, B Johannesson, D Williams, D Rouquie, DA Clevert, P Schwab, N Richmond, CA Nicolaou, RJ Gonzalez, R Naven, C Schramm, LR Vidler, K Mansouri, WP Walters, DD Wilk, O Spjuth, AE Carpenter, A Bender
Chemical research in toxicology
(2025)
38
(doi: 10.1021/acs.chemrestox.5c00033)
Fragment Screening Reveals Novel Scaffolds against Sirtuin-2-Related Protein 1 from Trypanosoma brucei
RA Gomes, M D. Polêto, H Verli, VM Almeida, SR Marana, A Bender, BF Godoi, VTL Rodrigues, F da S. Emery, GHG Trossini
ACS omega
(2024)
10
(doi: 10.1021/acsomega.4c09231)
Author Correction: Cell Painting: a decade of discovery and innovation in cellular imaging.
S Seal, M-A Trapotsi, O Spjuth, S Singh, J Carreras-Puigvert, N Greene, A Bender, AE Carpenter
Nat Methods
(2024)
22
(doi: 10.1038/s41592-024-02578-y)
Cell Painting: a decade of discovery and innovation in cellular imaging
S Seal, M-A Trapotsi, O Spjuth, S Singh, J Carreras-Puigvert, N Greene, A Bender, AE Carpenter
Nature Methods
(2024)
22
(doi: 10.1038/s41592-024-02528-8)
An Open-Source Implementation of the Scaffold Identification and Naming System (SCINS) and Example Applications.
KP Petrov, A Bender
Journal of Chemical Information and Modeling
(2024)
64
(doi: 10.1021/acs.jcim.4c01314)
Prediction of Inhibitory Activity Against the MATE1 Transporter via Combined Fingerprint- and Physics-Based Machine Learning Models
K Handa, S Sasaki, S Asano, M Kageyama, T Iijima, A Bender
Journal of Chemical Information and Modeling
(2024)
64
(doi: 10.1021/acs.jcim.4c00921)
Improved Detection of Drug-Induced Liver Injury by Integrating Predicted In Vivo and In Vitro Data
S Seal, D Williams, L Hosseini-Gerami, M Mahale, AE Carpenter, O Spjuth, A Bender
Chem Res Toxicol
(2024)
37
(doi: 10.1021/acs.chemrestox.4c00015)
Step Forward Cross Validation for Bioactivity Prediction: Out of Distribution Validation in Drug Discovery.
US Saha, M Vendruscolo, AE Carpenter, S Singh, A Bender, S Seal
(2024)
(doi: 10.1101/2024.07.02.601740)

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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Email: ab454@cam.ac.uk
T: 01223 762983

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