Additional file 3 of Decomposing compounds enables reconstruction of interaction fingerprints for structure-based drug screening

Additional file 3. ChEMBL data set with reconstructed fingerprints: The file shows for each compound-target complex in our ChEMBL dataset: the compound’s InChiKey, the target’s UniProt ID, and the reconstructed fingerprint.

附加文件3：含重构指纹的ChEMBL数据集。本文件针对本研究的ChEMBL数据集中的每一组化合物-靶点复合物（compound-target complex），依次列出了对应化合物的InChiKey（InChiKey）、对应靶点的UniProt ID（UniProt ID）以及对应的重构指纹。