REAGENT or RESOURCE	SOURCE	IDENTIFIER
Deposited data
Gut microbial metabolites dataset	Han et al.52	https://sonnenburglab.github.io/Metabolomics_Data_Explorer
GLASS database	Chan et al.24	https://zhanggroup.org/GLASS/
ChEMBL database	Gaulton et al.25	https://www.ebi.ac.uk/chembl/
BindingDB database	Gilson et al.74	https://www.bindingdb.org/
DrugBank	Wishart et al.75	https://go.drugbank.com/
AlphaFold2 Protein Structure Database	Jumper et al.22	https://alphafold.ebi.ac.uk/
Software and algorithms
Open Babel	https://github.com/openbabel/openbabel	Version 3.1.1
Protein Preparation Wizard	Schrödinger Inc.	Version 2020.1
Fpocket suite	https://github.com/Discngine/fpocket	Version 2.0
AutoDock Vina	https://github.com/ccsb-scripps/AutoDock-Vina	Version 1.1.2
ImageMol	Zeng et al.21	https://doi.org/10.1038/s42256-022-00557-6
AlphaFold2	Jumper et al.22	https://doi.org/10.1038/s41586-021-03819-2
Python	https://www.python.org/	Version 3.8.15
LISA-CPI	This paper	https://github.com/ChengF-Lab/LISA-CPI and https://doi.org/10.5281/zenodo.13551268