Identification of nonpeptide CCR5 receptor agonists by structure-based virtual screening

A three-dimensional model of the chemokine receptor CCR5 has been built to fulfill structural peculiarities of its α-helix bundle and to distinguish known CCR5 antagonists from randomly chosen drug-like decoys. In silico screening of a library of 1.6 million commercially available compounds against the CCR5 model by sequential filters (drug-likeness, 2-D pharmacophore, 3-D docking, scaffold […]

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