Fully Flexible Ligand Docking for the P2X7 Receptor Using ROSIE.

Methods in molecular biology (Clifton, N.J.)（2022）

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摘要

The availability of P2X7 receptor structures with allosteric antagonists bound enables us to predict specific interactions between receptor and antagonists at atomistic detail. In this chapter we outline how modern ligand docking techniques can be employed by the nonexpert to predict putative binding modes for known or hypothetical allosteric P2X7 antagonists.

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关键词

Ligand docking,P2X receptor,P2X7R,ROSIE,Rosetta ligand

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