| Computational prediction of metabolism: sites, products, SAR, P450 enzyme dynamics, and mechanisms J Kirchmair, MJ Williamson, JD Tyzack, L Tan, PJ Bond, A Bender, ... Journal of chemical information and modeling 52 (3), 617-648, 2012 | 322 | 2012 |
| Mechanism and Catalytic Site Atlas (M-CSA): a database of enzyme reaction mechanisms and active sites AJM Ribeiro, GL Holliday, N Furnham, JD Tyzack, K Ferris, JM Thornton Nucleic acids research 46 (D1), D618-D623, 2018 | 207 | 2018 |
| Computational methods and tools to predict cytochrome P450 metabolism for drug discovery JD Tyzack, J Kirchmair Chemical biology & drug design 93 (4), 377-386, 2019 | 169 | 2019 |
| A global analysis of function and conservation of catalytic residues in enzymes AJM Ribeiro, JD Tyzack, N Borkakoti, GL Holliday, JM Thornton Journal of Biological Chemistry 295 (2), 314-324, 2020 | 119 | 2020 |
| PDBe-KB: a community-driven resource for structural and functional annotations M Varadi, J Berrisford, M Deshpande, SS Nair, A Gutmanas, D Armstrong, ... Nucleic Acids Research 48 (D1), D344-D353, 2020 | 86 | 2020 |
| FAst MEtabolizer (FAME): A rapid and accurate predictor of sites of metabolism in multiple species by endogenous enzymes J Kirchmair, MJ Williamson, AM Afzal, JD Tyzack, APK Choy, A Howlett, ... Journal of chemical information and modeling 53 (11), 2896-2907, 2013 | 68 | 2013 |
| WhichP450: A multi-class categorical model to predict the major metabolising CYP450 isoform for a compound PA Hunt, MD Segall, JD Tyzack Journal of Computer-Aided Molecular Design 32, 537-546, 2018 | 52 | 2018 |
| Understanding enzyme function evolution from a computational perspective JD Tyzack, N Furnham, I Sillitoe, CM Orengo, JM Thornton Current opinion in structural biology 47, 131-139, 2017 | 51 | 2017 |
| Prediction of cytochrome P450 xenobiotic metabolism: tethered docking and reactivity derived from ligand molecular orbital analysis JD Tyzack, MJ Williamson, R Torella, RC Glen Journal of chemical information and modeling 53 (6), 1294-1305, 2013 | 47 | 2013 |
| Predicting regioselectivity and lability of cytochrome P450 metabolism using quantum mechanical simulations JD Tyzack, PA Hunt, MD Segall Journal of Chemical Information and Modeling 56 (11), 2180-2193, 2016 | 44 | 2016 |
| Cytochrome P450 site of metabolism prediction from 2D topological fingerprints using GPU accelerated probabilistic classifiers JD Tyzack, HY Mussa, MJ Williamson, J Kirchmair, RC Glen Journal of cheminformatics 6, 1-14, 2014 | 36 | 2014 |
| GRaSP: a graph-based residue neighborhood strategy to predict binding sites CA Santana, SA Silveira, JPA Moraes, SC Izidoro, RC de Melo-Minardi, ... Bioinformatics 36 (Supplement_2), i726-i734, 2020 | 27 | 2020 |
| Finding enzyme cofactors in protein data bank A Mukhopadhyay, N Borkakoti, L Pravda, JD Tyzack, JM Thornton, ... Bioinformatics 35 (18), 3510-3511, 2019 | 25 | 2019 |
| Ranking enzyme structures in the PDB by bound ligand similarity to biological substrates JD Tyzack, L Fernando, AJM Ribeiro, N Borkakoti, JM Thornton Structure 26 (4), 565-571. e3, 2018 | 21 | 2018 |
| Identifying pseudoenzymes using functional annotation: pitfalls of common practice AJM Ribeiro, JD Tyzack, N Borkakoti, JM Thornton The FEBS Journal 287 (19), 4128-4140, 2020 | 20 | 2020 |
| Exploring chemical biosynthetic design space with transform-MinER JD Tyzack, AJM Ribeiro, N Borkakoti, JM Thornton ACS Synthetic Biology 8 (11), 2494-2506, 2019 | 20 | 2019 |
| Can the inhibition of cytochrome P450 in aquatic invertebrates due to azole fungicides be estimated with in silico and in vitro models and extrapolated between species? M Gottardi, JD Tyzack, A Bender, N Cedergreen Aquatic Toxicology 201, 11-20, 2018 | 19 | 2018 |
| Transform-MinER: transforming molecules in enzyme reactions JD Tyzack, AJM Ribeiro, N Borkakoti, JM Thornton Bioinformatics 34 (20), 3597-3599, 2018 | 13 | 2018 |
| GRaSP-web: a machine learning strategy to predict binding sites based on residue neighborhood graphs CA Santana, SC Izidoro, RC de Melo-Minardi, JD Tyzack, AJM Ribeiro, ... Nucleic Acids Research 50 (W1), W392-W397, 2022 | 10 | 2022 |
| EzMechanism: an automated tool to propose catalytic mechanisms of enzyme reactions AJM Ribeiro, IG Riziotis, JD Tyzack, N Borkakoti, JM Thornton Nature Methods 20 (10), 1516-1522, 2023 | 8 | 2023 |
