Research outputs
2025
Binding-Site Purification of Actives (B-SPA) Enables Efficient Large-Scale Progression of Fragment Hits by Combining Multi-Step Array Synthesis With HT Crystallography
Grosjean, H., Aimon, A., Hassell-Hart, S., Thompson, W., Koekemoer, L., Bennett, J., . . . von Delft, F. (2025). Binding-Site Purification of Actives (B-SPA) Enables Efficient Large-Scale Progression of Fragment Hits by Combining Multi-Step Array Synthesis With HT Crystallography. ANGEWANDTE CHEMIE-INTERNATIONAL EDITION, 64(16). doi:10.1002/anie.202424373
Binding‐Site Purification of Actives (B‐SPA) Enables Efficient Large‐Scale Progression of Fragment Hits by Combining Multi‐Step Array Synthesis With HT Crystallography
Grosjean, H., Aimon, A., Hassell‐Hart, S., Thompson, W., Koekemoer, L., Bennett, J., . . . von Delft, F. (2025). Binding‐Site Purification of Actives (B‐SPA) Enables Efficient Large‐Scale Progression of Fragment Hits by Combining Multi‐Step Array Synthesis With HT Crystallography. Angewandte Chemie, 137(16). doi:10.1002/ange.202424373
From algorithms to systems: integrating computation into drug discovery.
Bradley, A. R., Rossall, A., Pairaudeau, G., & Deane, C. M. (2025). From algorithms to systems: integrating computation into drug discovery.. Expert opinion on drug discovery, 20(12), 1493-1503. doi:10.1080/17460441.2025.2601102
2021
Deep Generative Design with 3D Pharmacophoric Constraints
2020
Generating Property-Matched Decoy Molecules Using Deep Learning
2019
BioJava 5: A community driven open-source bioinformatics library
Lafita, A., Bliven, S., Prlic, A., Guzenko, D., Rose, P. W., Bradley, A., . . . Duarte, J. M. (2019). BioJava 5: A community driven open-source bioinformatics library. PLOS COMPUTATIONAL BIOLOGY, 15(2). doi:10.1371/journal.pcbi.1006791
2017
MMTF-An efficient file format for the transmission, visualization, and analysis of macromolecular structures
Bradley, A. R., Rose, A. S., Pavelka, A., Valasatava, Y., Duarte, J. M., Prlic, A., & Rose, P. W. (2017). MMTF-An efficient file format for the transmission, visualization, and analysis of macromolecular structures. PLOS COMPUTATIONAL BIOLOGY, 13(6). doi:10.1371/journal.pcbi.1005575