SkeleDock is a scaffold docking algorithm which uses the structure of a protein–ligand complex as a template to model the binding mode of a chemically similar system. This algorithm was evaluated in the D3R Grand Challenge 4 pose prediction challenge, where it achieved competitive performance. Furthermore, we show that if crystallized fragments of the target ligand are available then SkeleDock can outperform rDock docking software at predicting the binding mode. This Application Note also addresses the capacity of this algorithm to model macrocycles and deal with scaffold hopping. SkeleDock can be accessed at https://playmolecule.org/SkeleDock/.

中文翻译：

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SkeleDock：用于PlayMolecule中的脚手架停靠的Web应用程序。

SkeleDock是一种支架对接算法，使用蛋白质-配体复合物的结构作为模板来模拟化学相似系统的结合模式。在D3R Grand Challenge 4位姿预测挑战赛中对该算法进行了评估，该算法在竞赛中表现出色。此外，我们表明，如果目标配体的结晶片段可用，则SkeleDock在预测结合模式方面可以胜过rDock对接软件。本应用笔记还介绍了该算法对宏周期建模和处理脚手架跳跃的能力。可以通过https://playmolecule.org/SkeleDock/访问SkeleDock。