Virtual screening methods for drug discovery typically rely on static structures and lack efficient incorporation of dynamic information exhibited in experimental electron densities. Here, the authors develop an approach utilizing multi-resolution experimental electron density maps to screen docking poses, with the effectiveness demonstrated in both the improvement of active compound enriching exhibited in the test using DUD-E data set and the identification of four inhibitors of Covid-19 3CLpro with IC50 of up to 1.9 μM.
- Wenzhi Ma
- Wei Zhang
- Bo Huang
