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Rational Drug Design Against GPCRs: Application to CCK2 Antagonists
Process: Identify 3 diverse actives for CCK-2 (top left) Process these actives using FieldTemplater to generate a binding model ( lower left) Load 18 diverse actives with known CCK-2 binding...
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Library Design – Novel H3 Anatagonists
There is a delicate balance to be struck in library design between identifying all the chemical scaffolds that are potentially active, whilst retaining a manageable library of compounds that is...
View ArticleMolecular Dynamics on GPCRs
Surveying the field of molecular dynamics (MD) in biomolecular systems at any point in time, the strongest conclusion you can draw is that the last generation of simulations underestimated the amount...
View ArticleIntelligent library design for protein families and beyond
Finding interesting hits against the plethora of potentially ‘useful’ new protein targets is still a significant challenge despite the growing list of techniques for detection and hit generation...
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Applying the XED molecular mechanics force field to the binding mechanism of...
Abstract The XED molecular mechanics force field has been used to analyze the binding between β2AR and a G-protein and the difference in binding speed in the presence of agonists and antagonists. The...
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Applying the XED molecular mechanics force field to the binding mechanism of...
Continued from Part 1: Applying the XED molecular mechanics force field to the binding mechanism of GPCRs. The ‘DRY’ lock Within most but not all GPCR receptors, there exists an apparently ‘digital’...
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All targets are not created equal
The factors that determine whether a protein is druggable are complex. The question is whether it is possible to find an inhibitor that will be able to conform to the requirements of the protein’s...
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Exploring synthetically accessible alternatives to P2Y12 antagonists using...
Poster presented at the 5th RSC / SCI Symposium on GPCRs in Medicinal Chemistry. Abstract Clopidogrel is a member of the thienopyridine class of ADP-induced platelet aggregation inhibitors. The...
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Applying the XED molecular mechanics force field to the binding mechanism of...
Agonist and antagonist differences emerge for the β2 Adrenergic GPCR Part 3 reports on work carried out up to January 2015 and continues from Part 1 (posted March 2014) and Part 2 (posted April 2014)....
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