使用 ROSIE 对 P2X7 受体进行完全柔性配体对接。
Fully Flexible Ligand Docking for the P2X7 Receptor Using ROSIE.
机构信息
Department of Chemistry, College of Science, University of Baghdad, Baghdad, Iraq.
Department of Molecular and Cell Biology, University of Leicester, Leicester, UK.
出版信息
Methods Mol Biol. 2022;2510:65-75. doi: 10.1007/978-1-0716-2384-8_4.
PMID:35776320
Abstract
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.
摘要
与变构拮抗剂结合的 P2X7 受体结构的可用性使我们能够在原子细节上预测受体和拮抗剂之间的特定相互作用。在本章中，我们概述了非专业人员如何使用现代配体对接技术来预测已知或假设的变构 P2X7 拮抗剂的可能结合模式。
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