Learning protein-ligand binding affinity with atomic environment vectors
Meli, Rocco, Anighoro, Andrew, Bodkin, Mike J., Morris, Garrett M., Biggin, Philip C.
Published in Journal of cheminformatics (14.08.2021)
Published in Journal of cheminformatics (14.08.2021)
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Journal Article
Rapid and accurate assessment of GPCR–ligand interactions Using the fragment molecular orbital‐based density‐functional tight‐binding method
Morao, Inaki, Fedorov, Dmitri G., Robinson, Roger, Southey, Michelle, Townsend‐Nicholson, Andrea, Bodkin, Mike J., Heifetz, Alexander
Published in Journal of computational chemistry (05.09.2017)
Published in Journal of computational chemistry (05.09.2017)
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Journal Article
Discovery of the First Selective, Nonpeptidic Orexin 2 Receptor Agonists
Heifetz, Alexander, Bodkin, Mike J, Biggin, Philip C
Published in Journal of medicinal chemistry (22.10.2015)
Published in Journal of medicinal chemistry (22.10.2015)
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Journal Article
The Fragment Molecular Orbital Method Reveals New Insight into the Chemical Nature of GPCR–Ligand Interactions
Heifetz, Alexander, Chudyk, Ewa I, Gleave, Laura, Aldeghi, Matteo, Cherezov, Vadim, Fedorov, Dmitri G, Biggin, Philip C, Bodkin, Mike J
Published in Journal of chemical information and modeling (25.01.2016)
Published in Journal of chemical information and modeling (25.01.2016)
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Journal Article
Computational Methods Used in Hit-to-Lead and Lead Optimization Stages of Structure-Based Drug Discovery
Heifetz, Alexander, Southey, Michelle, Morao, Inaki, Townsend-Nicholson, Andrea, Bodkin, Mike J
Published in Methods in molecular biology (Clifton, N.J.) (01.01.2018)
Published in Methods in molecular biology (Clifton, N.J.) (01.01.2018)
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Journal Article
Characterising GPCR-ligand interactions using a fragment molecular orbital-based approach
Heifetz, Alexander, James, Tim, Southey, Michelle, Morao, Inaki, Aldeghi, Matteo, Sarrat, Laurie, Fedorov, Dmitri G, Bodkin, Mike J, Townsend-Nicholson, Andrea
Published in Current opinion in structural biology (01.04.2019)
Published in Current opinion in structural biology (01.04.2019)
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Journal Article
Exploring GPCR-Ligand Interactions with the Fragment Molecular Orbital (FMO) Method
Chudyk, Ewa I, Sarrat, Laurie, Aldeghi, Matteo, Fedorov, Dmitri G, Bodkin, Mike J, James, Tim, Southey, Michelle, Robinson, Roger, Morao, Inaki, Heifetz, Alexander
Published in Methods in molecular biology (Clifton, N.J.) (01.01.2018)
Published in Methods in molecular biology (Clifton, N.J.) (01.01.2018)
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Journal Article
Application of an Integrated GPCR SAR-Modeling Platform To Explain the Activation Selectivity of Human 5‑HT2C over 5‑HT2B
Heifetz, Alexander, Storer, R. Ian, McMurray, Gordon, James, Tim, Morao, Inaki, Aldeghi, Matteo, Bodkin, Mike J, Biggin, Philip C
Published in ACS chemical biology (20.05.2016)
Published in ACS chemical biology (20.05.2016)
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Journal Article
Ensemble-Based Steered Molecular Dynamics Predicts Relative Residence Time of A2A Receptor Binders
Potterton, Andrew, Husseini, Fouad S, Southey, Michelle W. Y, Bodkin, Mike J, Heifetz, Alexander, Coveney, Peter V, Townsend-Nicholson, Andrea
Published in Journal of chemical theory and computation (14.05.2019)
Published in Journal of chemical theory and computation (14.05.2019)
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Journal Article
GPCR structure, function, drug discovery and crystallography: report from Academia-Industry International Conference (UK Royal Society) Chicheley Hall, 1–2 September 2014
Heifetz, Alexander, Schertler, Gebhard F. X., Seifert, Roland, Tate, Christopher G., Sexton, Patrick M., Gurevich, Vsevolod V., Fourmy, Daniel, Cherezov, Vadim, Marshall, Fiona H., Storer, R. Ian, Moraes, Isabel, Tikhonova, Irina G., Tautermann, Christofer S., Hunt, Peter, Ceska, Tom, Hodgson, Simon, Bodkin, Mike J., Singh, Shweta, Law, Richard J., Biggin, Philip C.
Published in Naunyn-Schmiedeberg's archives of pharmacology (01.08.2015)
Published in Naunyn-Schmiedeberg's archives of pharmacology (01.08.2015)
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Journal Article
Analyzing GPCR-Ligand Interactions with the Fragment Molecular Orbital (FMO) Method
Heifetz, Alexander, James, Tim, Southey, Michelle, Morao, Inaki, Fedorov, Dmitri G, Bodkin, Mike J, Townsend-Nicholson, Andrea
Published in Methods in molecular biology (Clifton, N.J.) (01.01.2020)
Published in Methods in molecular biology (Clifton, N.J.) (01.01.2020)
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Journal Article
Ensemble-Based Steered Molecular Dynamics Predicts Relative Residence Time of A 2A Receptor Binders
Potterton, Andrew, Husseini, Fouad S., Southey, Michelle W. Y., Bodkin, Mike J., Heifetz, Alexander, Coveney, Peter V., Townsend-Nicholson, Andrea
Published in Journal of chemical theory and computation (14.05.2019)
Published in Journal of chemical theory and computation (14.05.2019)
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Journal Article
Application of an Integrated GPCR SAR-Modeling Platform To Explain the Activation Selectivity of Human 5-HT 2C over 5-HT 2B
Heifetz, Alexander, Storer, R. Ian, McMurray, Gordon, James, Tim, Morao, Inaki, Aldeghi, Matteo, Bodkin, Mike J., Biggin, Philip C.
Published in ACS chemical biology (20.05.2016)
Published in ACS chemical biology (20.05.2016)
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Journal Article