Virtual Screening of Chemical Libraries

The E-state indices may define chemical spaces that are relevant in similarity/ diversity search in chemical databases. This similarity search is based on atom-type E-state indices computed for the query molecule [55]. Each E-state index is converted to a z score, Z =(% -p )/0 , where is the ith E-state atomic index, p is its mean and O is its standard deviation in the entire database. The similarity was computed with the EucHdean distance and with the cosine index and the database used was the Pomona MedChem database, which contains 21000 chemicals. Tests performed for the antiinflamatory drug prednisone and the antimalarial dmg mefloquine as query molecules demonstrated that the chemicals space defined by E-state indices is efficient in identifying similar compounds from drug and drug-tike databases. 

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Ghosh, S., Nie, A., An, J., Huang, Z. (2006) Structure-based virtual screening of chemical libraries for drug discovery. Curr Opin Chem Biol 10, 194-202. 

Ghosh S, Nie A, An J, Huang Z. Structure-based virtual screening of chemical libraries for drag discovery. Curr. Opin. Chem. Biol. 2006 10 194-202. 

Green, D.V.S. (2008) Virtual screening of chemical libraries for drug discovery. Expert Opinion on Drug Discovery, 3, 1011-1026. 

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