Learning from the ligand: using ligand-based features to improve binding affinity prediction von Boyles, Fergus, Deane, Charlotte M, Morris, Garrett M

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The prospects of quantum computing in computational molecular biology von Outeiral, Carlos, Strahm, Martin, Shi, Jiye, Morris, Garrett M., Benjamin, Simon C., Deane, Charlotte M.

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Rapid and accurate prediction and scoring of water molecules in protein binding sites von Ross, Gregory A, Morris, Garrett M, Biggin, Philip C

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Scoring Functions for Protein-Ligand Binding Affinity Prediction Using Structure-based Deep Learning: A Review von Meli, Rocco, Morris, Garrett M., Biggin, Philip C.

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Characterization of the SARS-CoV-2 ExoN (nsp14ExoN–nsp10) complex: implications for its role in viral genome stability and inhibitor identification von Baddock, Hannah T, Brolih, Sanja, Yosaatmadja, Yuliana, Ratnaweera, Malitha, Bielinski, Marcin, Swift, Lonnie P, Cruz-Migoni, Abimael, Fan, Haitian, Keown, Jeremy R, Walker, Alexander P, Morris, Garrett M, Grimes, Jonathan M, Fodor, Ervin, Schofield, Christopher J, Gileadi, Opher, McHugh, Peter J

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It is theoretically possible to avoid misfolding into non-covalent lasso entanglements using small molecule drugs von Jiang, Yang, Deane, Charlotte M, Morris, Garrett M, O'Brien, Edward P

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BOKEI: Bayesian optimization using knowledge of correlated torsions and expected improvement for conformer generation von Chan, Lucian, Hutchison, Geoffrey R, Morris, Garrett M

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Bayesian optimization for conformer generation von Chan, Lucian, Hutchison, Geoffrey R., Morris, Garrett M.

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Learning protein-ligand binding affinity with atomic environment vectors von Meli, Rocco, Anighoro, Andrew, Bodkin, Mike J., Morris, Garrett M., Biggin, Philip C.

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Exploring QSAR models for activity-cliff prediction von Dablander, Markus, Hanser, Thierry, Lambiotte, Renaud, Morris, Garrett M.

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Understanding the genetics of viral drug resistance by integrating clinical data and mining of the scientific literature von Goto, An, Rodriguez-Esteban, Raul, Scharf, Sebastian H., Morris, Garrett M.

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Investigating the potential for a limited quantum speedup on protein lattice problems von Outeiral, Carlos, Morris, Garrett M, Shi, Jiye, Strahm, Martin, Benjamin, Simon C, Deane, Charlotte M

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Sort & Slice: a simple and superior alternative to hash-based folding for extended-connectivity fingerprints von Dablander, Markus, Hanser, Thierry, Lambiotte, Renaud, Morris, Garrett M.

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Discovery and pharmacophoric characterization of chemokine network inhibitors using phage-display, saturation mutagenesis and computational modelling von Vales, Serena, Kryukova, Jhanna, Chandra, Soumyanetra, Smagurauskaite, Gintare, Payne, Megan, Clark, Charlie J., Hafner, Katrin, Mburu, Philomena, Denisov, Stepan, Davies, Graham, Outeiral, Carlos, Deane, Charlotte M., Morris, Garrett M., Bhattacharya, Shoumo

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PoseBusters: AI-based docking methods fail to generate physically valid poses or generalise to novel sequences von Buttenschoen, Martin, Morris, Garrett M, Deane, Charlotte M

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Molecular Docking von Morris, Garrett M., Lim-Wilby, Marguerita

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Understanding Conformational Entropy in Small Molecules von Chan, Lucian, Morris, Garrett M, Hutchison, Geoffrey R

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Narrowing the gap between machine learning scoring functions and free energy perturbation using augmented data von Valsson, Ísak, Warren, Matthew T., Deane, Charlotte M., Magarkar, Aniket, Morris, Garrett M., Biggin, Philip C.

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Automated docking to multiple target structures: Incorporation of protein mobility and structural water heterogeneity in AutoDock von Österberg, Fredrik, Morris, Garrett M., Sanner, Michel F., Olson, Arthur J., Goodsell, David S.

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Crystal Structure of a Neutralizing Human IgG against HIV-1: A Template for Vaccine Design von Saphire, Erica Ollmann, Paul W. H. I. Parren, Pantophlet, Ralph, Zwick, Michael B., Morris, Garrett M., Rudd, Pauline M., Dwek, Raymond A., Stanfield, Robyn L., Burton, Dennis R., Wilson, Ian A.

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