Search Results - "BODKIN, MIKE"

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

“…Scoring functions for the prediction of protein-ligand binding affinity have seen renewed interest in recent years when novel machine learning and deep…”
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Ensemble-Based Steered Molecular Dynamics Predicts Relative Residence Time of A 2A Receptor Binders by Potterton, Andrew, Husseini, Fouad S, Southey, Michelle W Y, Bodkin, Mike J, Heifetz, Alexander, Coveney, Peter V, Townsend-Nicholson, Andrea

“…Drug-target residence time, the length of time for which a small molecule stays bound to its receptor target, has increasingly become a key property for…”
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The Fragment Molecular Orbital Method Reveals New Insight into the Chemical Nature of GPCR–Ligand Interactions by Heifetz, Alexander, Chudyk, Ewa I, Gleave, Laura, Aldeghi, Matteo, Cherezov, Vadim, Fedorov, Dmitri G, Biggin, Philip C, Bodkin, Mike J

“…Our interpretation of ligand–protein interactions is often informed by high-resolution structures, which represent the cornerstone of structure-based drug…”
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Guiding Medicinal Chemistry with Fragment Molecular Orbital (FMO) Method by Heifetz, Alexander, James, Tim, Southey, Michelle, Bodkin, Mike J, Bromidge, Steven

“…The understanding of binding interactions between a protein and a small molecule plays a key role in the rationalization of potency and selectivity and in…”
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Rapid and accurate assessment of GPCR–ligand interactions Using the fragment molecular orbital‐based density‐functional tight‐binding method by Morao, Inaki, Fedorov, Dmitri G., Robinson, Roger, Southey, Michelle, Townsend‐Nicholson, Andrea, Bodkin, Mike J., Heifetz, Alexander

“…The reliable and precise evaluation of receptor–ligand interactions and pair‐interaction energy is an essential element of rational drug design. While quantum…”
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Computational Methods Used in Hit-to-Lead and Lead Optimization Stages of Structure-Based Drug Discovery by Heifetz, Alexander, Southey, Michelle, Morao, Inaki, Townsend-Nicholson, Andrea, Bodkin, Mike J

“…GPCR modeling approaches are widely used in the hit-to-lead (H2L) and lead optimization (LO) stages of drug discovery. The aims of these modeling approaches…”
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Using the fragment molecular orbital method to investigate agonist-orexin-2 receptor interactions by Heifetz, Alexander, Aldeghi, Matteo, Chudyk, Ewa I, Fedorov, Dmitri G, Bodkin, Mike J, Biggin, Philip C

“…The understanding of binding interactions between any protein and a small molecule plays a key role in the rationalization of affinity and selectivity and is…”
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Characterising GPCR-ligand interactions using a fragment molecular orbital-based approach by Heifetz, Alexander, James, Tim, Southey, Michelle, Morao, Inaki, Aldeghi, Matteo, Sarrat, Laurie, Fedorov, Dmitri G, Bodkin, Mike J, Townsend-Nicholson, Andrea

“…There has been fantastic progress in solving GPCR crystal structures. However, the ability of X-ray crystallography to guide the drug discovery process for…”
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Discovery of the First Selective, Nonpeptidic Orexin 2 Receptor Agonists by Heifetz, Alexander, Bodkin, Mike J, Biggin, Philip C

“…In this issue, Nagase and colleagues report the discovery of the first selective nonpeptidic orexin 2 receptor (OX2R) agonists. The discovery of these OX2R…”
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Exploring GPCR-Ligand Interactions with the Fragment Molecular Orbital (FMO) Method by Chudyk, Ewa I, Sarrat, Laurie, Aldeghi, Matteo, Fedorov, Dmitri G, Bodkin, Mike J, James, Tim, Southey, Michelle, Robinson, Roger, Morao, Inaki, Heifetz, Alexander

“…The understanding of binding interactions between any protein and a small molecule plays a key role in the rationalization of affinity and selectivity. It is…”
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Application of an Integrated GPCR SAR-Modeling Platform To Explain the Activation Selectivity of Human 5‑HT2C over 5‑HT2B by Heifetz, Alexander, Storer, R. Ian, McMurray, Gordon, James, Tim, Morao, Inaki, Aldeghi, Matteo, Bodkin, Mike J, Biggin, Philip C

“…Agonism of the 5-HT2C serotonin receptor has been associated with the treatment of a number of diseases including obesity, psychiatric disorders, sexual…”
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GPCR structure, function, drug discovery and crystallography: report from Academia-Industry International Conference (UK Royal Society) Chicheley Hall, 1–2 September 2014 by 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.

“…G-protein coupled receptors (GPCRs) are the targets of over half of all prescribed drugs today. The UniProt database has records for about 800 proteins…”
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Analyzing GPCR-Ligand Interactions with the Fragment Molecular Orbital (FMO) Method by Heifetz, Alexander, James, Tim, Southey, Michelle, Morao, Inaki, Fedorov, Dmitri G, Bodkin, Mike J, Townsend-Nicholson, Andrea

“…G-protein-coupled receptors (GPCRs) have enormous physiological and biomedical importance, and therefore it is not surprising that they are the targets of many…”
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Ensemble-Based Steered Molecular Dynamics Predicts Relative Residence Time of A2A Receptor Binders by Potterton, Andrew, Husseini, Fouad S, Southey, Michelle W. Y, Bodkin, Mike J, Heifetz, Alexander, Coveney, Peter V, Townsend-Nicholson, Andrea

“…Drug-target residence time, the length of time for which a small molecule stays bound to its receptor target, has increasingly become a key property for…”
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Accurate prediction of dynamic protein–ligand binding using P‐score ranking by Ibrahim, Peter E. G. F., Zuccotto, Fabio, Zachariae, Ulrich, Gilbert, Ian, Bodkin, Mike

“…Protein–ligand binding prediction typically relies on docking methodologies and associated scoring functions to propose the binding mode of a ligand in a…”
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Fragment Molecular Orbital Method Applied to Lead Optimization of Novel Interleukin‑2 Inducible T‑Cell Kinase (ITK) Inhibitors by Heifetz, Alexander, Trani, Giancarlo, Aldeghi, Matteo, MacKinnon, Colin H, McEwan, Paul A, Brookfield, Frederick A, Chudyk, Ewa I, Bodkin, Mike, Pei, Zhonghua, Burch, Jason D, Ortwine, Daniel F

“…Inhibition of inducible T-cell kinase (ITK), a nonreceptor tyrosine kinase, may represent a novel treatment for allergic asthma. In our previous reports, we…”
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Application of an Integrated GPCR SAR-Modeling Platform To Explain the Activation Selectivity of Human 5-HT 2C over 5-HT 2B by Heifetz, Alexander, Storer, R. Ian, McMurray, Gordon, James, Tim, Morao, Inaki, Aldeghi, Matteo, Bodkin, Mike J., Biggin, Philip C.

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The Second Benelux Structural Outline: Implications for the Euroregion by BODKIN, MIKE

“…Could the Second Benelux Structural Outline serve as an example of transregional and transnational cooperating structures elsewhere? The author of this…”
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