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16th June 2015 @ 14:07

The pharmacophore model produced in Pharmacophore Modelling of the Malaria Box PfATP4 Active Compounds. was used to screen the Maybridge library to select a small and diverse selection of molecules to test in the PfATP4 assay.

Using Accelrys Discovery Studio, the search 3D database protocol was ran.

Input Files

Protocol.pr_xml
exclusion10_01.chm

The results were then manually filtered based on fit value, pose, shape, fit with "cavity feature" and diversity.

The final selection included 18 compounds with fitValues ranging between 3.88 and 3.66.

selected_and_ordered.pdf
round01_18ordered.sdf
Attached Files
Protocol.pr_xml
exclusion10_01.chm
round01_18ordered.sdf
selected_and_ordered.pdf