Real-World Assessment of Machine Learned Docking Using Bioassay-Derived Benchmarks

LIT-PCBA receptors as prepared for use with DiffDock-Pocket from "Real-World Assessment of Machine Learned Docking Using Bioassay-Derived Benchmarks." Script to score DiffDock-Pocket generated poses with the Pafnucy scoring function. DUD-E receptors and ligands as prepared for use with CDOCKER from "Real-World Assessment of Machine Learned Docking Using Bioassay-Derived Benchmarks."

源自《利用生物测定衍生基准开展机器学习对接的现实世界评估》一文、经预处理以适配DiffDock-Pocket工具的LIT-PCBA受体；可基于Pafnucy打分函数对DiffDock-Pocket生成的对接构象进行打分的脚本；以及同样来自上述论文、经预处理以适配CDOCKER工具的DUD-E受体与配体。