RT Journal Article
SR Electronic
T1 GPCR-IFP: A Web Server for Analyzing G-Protein Coupled Receptor-Ligand Fingerprint Interaction from Experimental Structures
JF bioRxiv
FD Cold Spring Harbor Laboratory
SP 2022.03.16.484667
DO 10.1101/2022.03.16.484667
A1 Xu, Marc
A1 li, Yi
A1 Dong, Junlin
A1 Yuan, Shuguang
YR 2022
UL http://biorxiv.org/content/early/2022/03/18/2022.03.16.484667.abstract
AB G-protein coupled receptors (GPCRs) are interesting targets for a broad range of drugs. The comprehensions of the interaction’s mode between GPCRs and their ligands remains to be resolved. Here, we present GPCR-IFP, a web server which drives to gather experimental information supports a better understanding of ligand-receptor interaction and the chemical space. Despite the vast chemical library used for drug discovery, the structures of ligands for a particular receptor share some common molecular features. Thus, we foraged to collect all experimental structures of GPCRs and analyzed protein-ligand interactions which resulted in important unique patterns for both agonist and antagonist. All those results can be analyzed and visualized in GPCR-IFP, a friendly-used webserver.Competing Interest StatementMarc Xu is an employee of AlphaMol Science Ltd. Shuguang Yuan is the cofounder of AlphaMol Science Ltd.