Additional file 2 of Decomposing compounds enables reconstruction of interaction fingerprints for structure-based drug screening
收藏Figshare2022-03-16 更新2026-04-08 收录
下载链接：
https://springernature.figshare.com/articles/dataset/Additional_file_2_of_Decomposing_compounds_enables_reconstruction_of_interaction_fingerprints_for_structure-based_drug_screening/19367272/1
下载链接
链接失效反馈官方服务：
资源简介：
Additional file 2. PDB test data set with original and reconstructed fingerprints: The file shows for each compound-target complex in the PDB test dataset: the complex UID (PDB:HETID:CHAIN:POS), the compound’s SMILES, the target’s UniProt ID, the MW of the compound, the origianl interactions fingerprint, the reconstructed interactions fingerprint, and the fragments used for the reconstruction (according to the defined thresholds in the pipeline).
提供机构：
Adasme, Melissa F.; Al-Fatlawi, Ali; Bolz, Sarah Naomi; Schroeder, Michael
创建时间：
2022-03-16
