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schlessinger-lab/ASCT2_docking_and_enrichment
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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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