Research outputs
2026
The Heterocycle Isostere Explorer: A Computational Tool for the Discovery of Novel Aromatic Heterocyclic Isosteres
Holland, M. T. O., Sebastián-Pérez, V., Bradley, A. R., Duarte, F., & Brennan, P. E. (2026). The Heterocycle Isostere Explorer: A Computational Tool for the Discovery of Novel Aromatic Heterocyclic Isosteres. Journal of Medicinal Chemistry, 69(4), 4408-4423. doi:10.1021/acs.jmedchem.5c03118
2025
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
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
2021
Deep generative design with 3D pharmacophoric constraints
Imrie, F., Hadfield, T. E., Bradley, A. R., & Deane, C. M. (2021). Deep generative design with 3D pharmacophoric constraints. Chemical Science, 12(43), 14577-14589. doi:10.1039/d1sc02436a
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., Prlić, 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), e1006791. 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., Prlić, A., & Rose, P. W. (2017). MMTF—An efficient file format for the transmission, visualization, and analysis of macromolecular structures. PLOS Computational Biology, 13(6), e1005575. doi:10.1371/journal.pcbi.1005575