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• W2944825169 abstract "Adenosine receptors are involved in many pathological conditions and are thus promising drug targets. However, developing drugs that target this GPCR subfamily is a challenging task. A number of drug candidates fail due to lack of selectivity which results in unwanted side effects. The extensive structural similarity of adenosine receptors complicates the design of selective ligands. The problem of selective targeting is a general concern in GPCRs, and in this respect adenosine receptors are a prototypical example. Here we use enhanced sampling simulations to decipher the determinants of selectivity of ligands in A2a and A1 adenosine receptors. Our model shows how small differences in the binding pocket and in the water network around the ligand can be leveraged to achieve selectivity." @default.
• W2944825169 created "2019-05-29" @default.
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• W2944825169 date "2019-05-24" @default.
• W2944825169 modified "2023-10-11" @default.
• W2944825169 title "Understanding Ligand Binding Selectivity in a Prototypical GPCR Family" @default.
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• W2944825169 doi "https://doi.org/10.1021/acs.jcim.9b00298" @default.
• W2944825169 hasPubMedCentralId "https://www.ncbi.nlm.nih.gov/pmc/articles/7007187" @default.
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