An explorative study on the use of coarse-grained protein models in structure-based virtual screening

This research aimed to evaluate whether data from coarse-grained modeling could match explicit solvent molecular dynamics in virtual screening. By comparing protein models from both simulations using parameters such as receiver operating characteristic (ROC) curves and enrichment factor (EF), the study found that coarse-grained models shouldn't be dismissed in virtual screening. It suggests further research to clarify the role and potential of coarse-grained modeling in this field.