Another important consideration is novelty with respect to commercial vendor libraries. Figure shows that approximately 10,000 molecules are novel with respect to a combination of MolPort, ChemSpace and Aldrich (a total of ~11.7 M purchasable compounds at the time of this study). Of these, about 2,000 to 4,000 contained known A 2A chemotypes, highlighting promising compounds that traditional virtual screening methods would not discovery, thus delving into novel chemical space.