By Sotriffer C.
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Extra info for Virtual Screening
However, with every additional heavy atom the number of possible structures grows exponentially due to the combinatorial explosion of enumeration. Thus, it is estimated that with less than 30 heavy atoms more than 1063 molecules with a molecular weight of less than 500 can be generated, predicted to be stable at room temperature and stable toward oxygen and water . Compared to the estimated number of atoms in the entire observable universe (1080), it seems that for all practical purposes chemical space is inﬁnite and any attempt to fully capture it even with computational methods appears to be futile.
2 million chemicals  and DrugBank covering almost 4800 drugs . Several commercial databases of annotated compound libraries exist, mostly compiled from literature and patent sources. The StARLITe database (now ChEMBL) is a large collection of chemicals mined from literature, including target and bioactivity information for 500 000 compounds. The WOMBAT (World of Molecular Bioactivity) database from Sunset Molecular contains 300 000 molecular entries associated with biological activities and target information .
Recently, a hierarchical classiﬁcation system, Scaffold Tree, has been described . Each level of the hierarchy consists of well-deﬁned chemical substructures by iteratively removing rings from the molecular framework. Prioritization rules ensure that peripheral rings are removed ﬁrst to achieve unique classiﬁcation trees. Besides the beneﬁt of its visually intuitive presentation of the scaffold tree, potential applications of this method are the detection of potential chemical series from screening hits on the basis of their hierarchical classiﬁcation and the retrosynthetic combinatorial analysis of library compounds to identify the scaffolds that have been most likely used.