David Koes edited section_Example_To_demonstrate_Pharmit__.tex  about 8 years ago

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\section{Example}  To demonstrate Pharmit's capabilities, capabilities and typical usage,  this section describes a virtual screen of Tyrosin-protein kinase C-SRC based off a complex (PDB 2SRC) with a nonhydrolyzable ATP analog (ANP). The resulting query is available as an interactive example from the Pharmit examples page. For this example we submitted the compounds of the the DUDe \cite{Mysinger_2012} SRC target benchmark as a contributed library. Compounds were renamed to include the keyword `active' if they were active compounds, which allows Pharmit to automatically compute the enrichment factor (EF) and F1 score (geometric mean of recall and precision) of a search. Beginning on the Pharmit main page, the user initiates a search by typing `2SRC' into the `start from PDB' box. This will retrieve the ligand names, ANP and PTR, from the PDB file, and they are displayed in the dropdown menu next to the PDB code box. The user then selects the ANP ligand and, for this example, chooses to ignore the binding site waters. After clicking `submit,' the user will be taken to the main Pharmit interface. A set of interacting pharmacophore features will be automatically generated from the protein-ligand complex. The user then selects the DUDe SRC Benchmark from the Contributed Libraries list in the search selection menu. This contains 514,797 conformers of 35,024 molecules, of which 524 are known actives.