Molecular FlexX

Inosine 5 -Monophosphate Dehydrogenase. A series of 21 known inosine 5 -monophosphate dehydrogenase (IMPDH) inhibitors was used to validate a virtual screening protocol. By application of a molecular weight filter (80 < MW < 400), 3425 compounds were extracted from an in-house reagent inventory system. Docking of these compounds into a substrate-IMPDH complex 3D structure was performed with the program FlexX three... 

Key Words In silico docking AutoDock FlexX GOLD virtual screening automated docking molecular docking. 

File (in spreadsheet) > Put Rows into Molecule Areas Alternatively, if one has access to the CSCORE module of SYBYL, one can calculate scores of FlexX (50), Gold (38), PMF (51), Dock (52), and Chem-score (53) with a previously saved table of docked conformations. First, the table (corresponding to the database containing the conformations) is loaded File > Molecular Spreadsheet > New > Database (and select the database)... 

Although somewhat out of date, the program is still available from QCPE and has an after-life in at least two recent programs MIMUMBA for conformational analysis and FlexX for the automatic and flexible docking of ligands into receptor sites of proteins (see Molecular Docking and Structure-based Design). 

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