Abstract
Structure-based virtual screening is a computational approach widely used in the early-stage drug discovery workflow to develop novel therapeutic agents against certain drug target. In our previous study, we presented a high-throughput protein-ligand complex MD simulation method to improve docking results in discriminating small molecule binders from nonbinders. In this work, we present CHARMM-GUI High-Throughput Simulator (HTS) that is an intuitive web-based tool to improve docking results of protein-ligand complex structures in a high-throughput manner using MD simulations.
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