相比传统的分子对接方法(如AutoDock、Rosetta等),DiffDock学习配体构象的分布,并通过逐步更新平移、旋转和扭转角度,从噪声中生成可能的配体对接构象,这种方法能更准确地模拟分子间动态相互作用,尤其在处理柔性配体和新靶点时表现出较高的准确性。 DiffDock工作原理概述[1] DiffDock-L是DiffDock的升级版本。相较于原始...
Update February 2024:We have released DiffDock-L, a new version of DiffDock that provides a significant improvement in performance and generalization capacity (see the description of the new version inour new paper). By default the repository now runs the new model, please use GitHub commit his...
DIFFDOCK-PP共有1.62M个参数，经过170个epoch在DIPS训练集上进行训练。每10个epoch，我们在DIPS验证集上运行反向扩散以计算L-RMSD值。最后，使用这个过程得到的最佳模型在DIPS测试集上进行测试。我们将我们的方法与基于搜索的对接算法、深度学习基线方法进行比较，评估C-RMSD和I-RMSD，并报告了DIFFDOCK-P...
基于深度学习算法DiffDock的蛋白质-小分子对接系统是由山西大学著作的软件著作,该软件著作登记号为:2024SR0315764,属于分类,想要查询更多关于基于深度学习算法DiffDock的蛋白质-小分子对接系统著作的著作权信息就到天眼查官网!
Update February 2024:We have released DiffDock-L, a new version of DiffDock that provides a significant improvement in performance and generalization capacity (see the description of the new version inour new paper). By default the repository now runs the new model, please use GitHub commit his...
Update February 2024:We have released DiffDock-L, a new version of DiffDock that provides a significant improvement in performance and generalization capacity (see the description of the new version inour new paper). By default the repository now runs the new model, please use GitHub commit his...
Update February 2024: We have released DiffDock-L, a new version of DiffDock that provides a significant improvement in performance and generalization capacity (see the description of the new version in our new paper). By default the repository now runs the new model, please use GitHub commit...
Update February 2024: We have released DiffDock-L, a new version of DiffDock that provides a significant improvement in performance and generalization capacity (see the description of the new version in our new paper). By default the repository now runs the new model, please use GitHub commit...
Update February 2024:We have released DiffDock-L, a new version of DiffDock that provides a significant improvement in performance and generalization capacity (see the description of the new version inour new paper). By default the repository now runs the new model, please use GitHub commit his...
Update February 2024:We have released DiffDock-L, a new version of DiffDock that provides a significant improvement in performance and generalization capacity (see the description of the new version inour new paper). By default the repository now runs the new model, please use GitHub commit his...