数据库

PROTAC-DB

Description: The first web-accessible PROTACs database

Link: http://cadd.zju.edu.cn/protacdb/

Citation: Nucleic Acids Research, 2021, 49(D1), D1381-D1387; Nucleic Acids Research, 2023, 51(D1), D1367-D1372

分子表征

BioMedR

Description: An R/CRAN package for integrated data analysis pipeline in biomedical study

Link: https://cran.r-project.org/web/packages/BioMedR/

Citation: Briefings in bioinformatics, 2021, 22(1): 474-484

蛋白-配体打分

MetalProGNet

Description: A structure-based deep graph model for metalloprotein-ligand interaction predictions

Link: https://github.com/zjujdj/MetalProGNet/

Citation: Chemical Science, 2023, 14(8), 2054-2069

结合自由能预测

CaFE

Description: A VMD plugin for binding affinity prediction using end-point free energy methods

Link: https://github.com/HuiLiuCode/CaFE_Plugin/

Citation: Bioinformatics, 2016, 32(14), 2216-2218

全新药物设计

MCMG

Description: A multi-constraints molecular generation approach based on conditional transformer and reinforcement learning

Link: https://github.com/jkwang93/MCMG/

Citation: Nature Machine Intelligence, 2021, 3(10), 914-922