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Scripts for modeling ASCT2, as well as docking and enrichment. Final ligand poses for docking in "Structural basis for stereospecific inhibition of ASCT2 from rational design"

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schlessinger-lab/ASCT2_docking_and_enrichment

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0_fred_multi_run.csh
0_fred_multi_run.csh
 
 
1-graph.py
1-graph.py
 
 
README.txt
README.txt
 
 
build_model.py
build_model.py
 
 
calc_logauc.py
calc_logauc.py
 
 
enrich.sh
enrich.sh
 
 
glide-dock.HTVS_SP.template.in
glide-dock.HTVS_SP.template.in
 
 
glide-grid_template.in
glide-grid_template.in
 
 
glide_run_setup.local.csh
glide_run_setup.local.csh
 
 
job_AUC.sh
job_AUC.sh
 
 
model-out-open-S351-S353-constraints.oeb.gz.fred_docked.sdf
model-out-open-S351-S353-constraints.oeb.gz.fred_docked.sdf
 
 
model-out-open-S351-S353-constraints.oeb.gz.fred_docked.txt
model-out-open-S351-S353-constraints.oeb.gz.fred_docked.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.

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Scripts for modeling ASCT2, as well as docking and enrichment. Final ligand poses for docking in "Structural basis for stereospecific inhibition of ASCT2 from rational design"

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