论文标题
Skeledock：一个脚手架对接的Web应用程序
SkeleDock: A Web Application for Scaffold Docking in PlayMolecule
论文作者
论文摘要
Skeledock是一种支架对接算法，它使用蛋白质配体复合物的结构作为模板来对化学相似系统的结合模式进行建模。该算法在D3R Grand Challenge 4姿势预测挑战中进行了评估。此外，我们表明，如果可以使用目标配体的结晶片段，Skeledock可以在预测绑定模式下胜过Rdock对接软件。本文还介绍了该算法对宏观循环建模并处理脚手架跳跃的能力。可以在https://playmolecule.org/skeledock/上访问Skeledock。
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, SkeleDock can outperform rDock docking software at predicting the binding mode. This article also addresses the capacity of this algorithm to model macrocycles and deal with scaffold hopping. SkeleDock can be accessed at https://playmolecule.org/SkeleDock/.
