该数据集名为PDBBind v2020，包含了从蛋白质数据库（Protein Data Bank，简称PDB）收集的19,443个蛋白质-配体复合物的结构。该数据集被划分为17,000多个复合物用于训练和验证，而另外363个复合物用于测试，且在测试集中配体之间没有重叠。该数据集的规模为19,443个复合物，所涉及的任务是分子对接。
In this study, a new series of indole-5-carbaldehyde hydrazone derivative compounds were designed, synthesized, and their antimicrobial activities were determined by the microdilution method, and the
The prediction of the estrogen receptor (ER) and androgen receptor (AR) activity of a compound is quite important to avoid the environmental exposures of endocrine-disrupting chemicals. The Estrogen a
