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Hoerschinger, V.J., Waibl, F., Pomarici, N.D., Loeffler, J.R., Deane, C.M., Georges, G., Kettenberger, H., Fernández-Quintero, M. & Liedl, K.R. (2023) PEP-Patch: Electrostatics in Protein–Protein Recognition, Specificity, and Antibody Developability Journal of Chemical Information and Modelling |
Gordon, G.L., Capel, H.L., Guloglu, B., Richardson, E., Stafford, R.L. & Deane, C.M. (2023) A comparison of the binding sites of antibodies and single-domain antibodies Frontiers in Immunology, 14:1231623 |
Abanades, B., Wong, W.K., Boyles, F., Georges, G., Bujotzek, A. & Deane, C.M. (2023) ImmuneBuilder: Deep-Learning models for predicting the structures of immune proteins Communications Biology, 6:575 |
Wills, S., Sanchez-Garcia, R., Dudgeon, T., Roughley, S.D., Merritt, A., Hubbard, R.E., Davidson, J., von Delft, F. & Deane, C.M. (2023) Fragment Merging Using a Graph Database Samples Different Catalogue Space than Similarity Search Journal of Chemical Information and Modeling, 63(11):3423-3437 |
Guloglu, B. & Deane, C.M. (2023) Specific attributes of the VL domain influence both the structure and structural variability of CDR-H3 through steric effects Frontiers in Immunology, 14:1223802 |
Scantlebury, J., Vost, L., Carbery, A., Hadfield, T.E., Turnbull, O.M., Brown, N., Chenthamarakshan, V., Das, P., Grosjean, H., von Delft, F. & Deane, C.M. (2023) A Small Step Toward Generalizability: Training a Machine Learning Scoring Function for Structure-Based Virtual Screening Journal of Chemical Information and Modeling, 63(10):2960-2974 |
Dablander, M., Hanser, T., Lambiotte, R. & Morris, G.M. (2023) Exploring QSAR Models for Activity-Cliff Prediction Journal of Cheminformatics, 15:47 |
Raybould, M.I.J., Nissley, D.A., Kumar, S. & Deane, C.M. (2023) Computationally profiling peptide:MHC recognition by T-cell receptors and T-cell receptor-mimetic antibodies Frontiers in Immunology, 13:1080596 |
Crook, O.M., Chung, C.w. & Deane, C.M. (2023) A functional Bayesian model for hydrogen-deuterium exchange mass-spectrometry Journal of Proteome Research, 22(4):2959-2972 |
Mokaya, M., Imrie, F., van Hoorn, W.P., Kalisz, A., Bradley, A.R. & Deane, C.M. (2023) Testing the Limits of SMILES-based De Novo Molecular Generation with Curriculum and Deep Reinforcement Learning Nature Machine Intelligence, 5:386-394 |
Richardson, E., Binter, S., Kosmac, M., Ghraichy, M., von Niederhäusern, V., Kovaltsuk, A., Galson, J.D., Trück, J., Kelly, D.F., Deane, C.M., Kellam, P. & Watson, S. (2023) Characterisation of the immune repertoire of a humanised transgenic mouse through immunophenotyping and high-throughput sequencing eLife, 12:e81629 |
Boby, M.L., Fearson, D., Ferla, M., Filep, M., Koekemoer, L., Robinson, M.C., Carbery A. & Morris G.M. & Smilova M.D. & Wild C.F. as part of Consortium, T.C.M., Chodera, J.D., Lee, A.A., London, N., Von Delft, A. & Von Delft, F. (2023) Open science discovery of potent noncovalent SARS-CoV-2 main protease inhibitors Science, 382(6671):abo7201 |
Crook, O.M., Cucuringu, M., Hurst, T., Schönlieb, C.B., Thorpe, M. & Zygalakis, K. (2023) A linear transportation L^p distance for pattern recognition Pattern Recognition, 147(110080) |
Hadfield, T.E., Scantlebury, J. & Deane, C.M. (2023) Exploring the ability of machine learning-based virtual screening models to identify the functional groups responsible for binding Journal of Cheminformatics, 15:84 |
Spoendlin, F.C., Abanades, B., Raybould, M.I.J., Wong, W.K., Georges, G. & Deane, C.M. (2023) Improved computational epitope profiling using structural models identifies a broader diversity of antibodies that bind to the same epitope Frontiers in Molecular Biosciences, 10 |
Vales, S., Kryukova, J., Chandra, S., Smagurauskaite, G., Payne, M., Clark, C.J., Hafner, K., Mburu, P., Denisov, S., Davies, G., Outeiral, C., Deane, C.M., Morris, G.M. & Bhattacharya, S. (2023) Discovery and pharmacophoric characterization of chemokine network inhibitors using phage-display, saturation mutagenesis and computational modelling Nature Communications, 14:5763 |
Olsen, T.H., Abanades, B., Moal, I.H. & Deane, C.M. (2023) KA-Search, a method for rapid and exhaustive sequence identity search of known antibodies Scientific Reports, 13(1):11612 |
Abanades, B., Olsen, T.H., Raybould, M.I.J., Aguilar-Sanjuan, B., Wong, W.K., Georges, G., Bujotzek, A. & Deane, C.M. (2023) The Patent and Literature Antibody Database (PLAbDab): an evolving reference set of functionally diverse, literature-annotated antibody sequences and structures Nucleic Acids Research |
Klarner, L., Rudner, T.G.J., Reutlinger, M., Schindler, T., Morris, G.M., Deane, C.M. & Teh, Y.W. (2023) Drug Discovery under Covariate Shift with Domain-Informed Prior Distributions over Functions Proceedings of the 40th International Conference on Machine Learning, PMLR, 202():17176-17191 |