Ligand-based virtual screening(LBVS)is an efficient strategy in lead compound discovery especially when the target structure is unavailable.In this article,we proposed a shape similarity profile which could be used as molecular descriptor for LBVS.We coined it “Three-Dimensional Biologically Relevant Spectrum(BRS-3D)”.Firstly,through shape similarity analysis,300 diverse ligands were extracted from the druggable ligand conformation database,sc-PDB.