Fig. 1. Illustration of the virtual screening strategy for IDP drug discovery (IDPDVS). The p53 TAD1 system was used as an example. Conformational ensemble should be generated first using MD simulations. After performing local and global clustering and ligand binding site detection, multiple docking runs will be performed for all the druggable conformations. Top-ranking compounds that can bind to multiple conformations are selected for further experimental testing.