Publications
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 ed. in English), 64(16), e202424373. 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. (n.d.). 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. doi:10.1002/ange.202424373
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., 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