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README.txt
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README.txt
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Enrichment Scripts are:
Job_AUC.sh
enrich.sh
calc_logauc.py
1-graph.py
These scripts calculate the AUC and log AUC and generate a plot.
The master script that launches enrichment is job_AUC.sh and it requires all.txt and actives.txt as input.
e.g.
$./job_AUC.sh all.txt actives.txt
If *dud and *dat files are not removed between uses, errors result.
Scripts for Docking:
OpenEye FRED:
0_fred_multi_run.csh
Glide:
glide_run_setup_local.csh
glide-grid_template.in
glide-dock.HTVS.template.in
Final docking poses for manuscript: "Structural basis for stereospecific inhibition of ASCT2 from rational design":
Ligand pose and score files have extensions .sdf and .txt respectively.