Use of an induced fit receptor structure in virtual screening
Use of an induced fit receptor structure in virtual screening
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DOI：
10.1111/j.1747-0285.2005.00327.x
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发表时间：
2006-01-01
影响因子：
3
通讯作者：
Farid, R
中科院分区：
文献类型：
--
作者：
Sherman, W;Beard, HS;Farid, R
传统上，基于结构的药物设计依赖于单一受体结构作为对接和筛选研究的目标。然而，越来越清楚的是，在许多情况下，蛋白质的灵活性是一个问题，为了获得高富集因子，准确模拟配体诱导的受体运动是至关重要的。我们提出了一种新的蛋白质-配体对接方法，该方法考虑了配体和受体的灵活性，并准确预测了蛋白质-配体结合复合物的构象。该方法可以生成可用于虚拟数据库筛选的可行受体集合。
Structured‐based drug design has traditionally relied on a single receptor structure as a target for docking and screening studies. However, it has become increasingly clear that in many cases where protein flexibility is an issue, it is critical to accurately model ligand‐induced receptor movement in order to obtain high enrichment factors. We present a novel protein‐ligand docking method that accounts for both ligand and receptor flexibility and accurately predicts the conformation of protein‐ligand binding complexes. This method can generate viable receptor ensembles that can be used in virtual database screens.