Recent Publications
| Chaudhuri, S.; Rogers, D.M.; Hayes, C.J.; Inzani, K.; Hirst, J.D., Quantum Chemical Characterization of Rotamerism in Thio-Michael Additions for Targeted Covalent Inhibitors. J. Chem. Inf. Mod., 64, 7687–7697 (2024). DOI: http://dx.doi.org/10.1021/acs.jcim.4c01379   |
| Wang, D.; Pattenden, G.; Fow, K.L.; Stocks, M.J.; Hirst, J.D.; Tang, B., Theoretical Study on the Biosynthesis of the Mandapamates: Mechanistic Insights Using Density Functional Theory. J. Org. Chem., 89, 12946−12956 (2024). DOI: http://dx.doi.org/10.1021/acs.joc.4c00859  |
| Liu, Y.; Duo, L.; Hirst, J.D.; Ren, J.; Tang, B.; Towey, D., Three-branch Molecular Representation Learning Framework for Predicting Molecular Properties in Drug Discovery. Proc. 48th IEEE Intl. Conf. Computers, Software, and Applications (COMPSAC 2024), Osaka, Japan, 1988–1994 (2024). DOI: http://dx.doi.org/10.1109/COMPSAC61105.2024.00317  |
| Davies, J.C.; Hirst, J.D., Software tools for green and sustainable chemistry. In Reference Module in Chemistry, Molecular Sciences and Chemical Engineering, Ed. Béla Török, ISBN 9780124095472 (2024). DOI: http://dx.doi.org/10.1016/B978-0-443-15742-4.00049-1  |
| Duo, L.; Liu, Y.; Ren, J.; Tang, B.; Hirst, J.D., Artificial Intelligence for Small Molecule Anti-Cancer Drug Discovery. Expert Opin. Drug Discov., 19, 933–948 (2024). DOI: http://dx.doi.org/10.1080/17460441.2024.2367014  |
| Rogers, D.M.; Do, H.; Hirst, J.D., An Improved Diabatization Scheme for Computing the Electronic Circular Dichroism of Proteins. J. Phys. Chem. B, 128, 7350–7361 (2024). DOI: http://dx.doi.org/10.1021/acs.jpcb.4c02582  |