BioinformaticsbioRxivPreprint
Benchmarking Docking Protocols for GPCR Allosteric Modulators
Tyler D. Thompson, Yinglong Miao
This study benchmarks docking protocols for GPCR allosteric modulators using experimental structures and GaMD simulations, finding that ensemble re-ranking strategies improve early enrichment of known actives.
DOI 10.64898/2026.08.12.744492