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Full input and output files for computationally docked structures of congeneric ligands similar to
BDBM7773
=
LS3
in crystal structure
1KE7
BindingDB_7767.docklog.mol2
BindingDB_7688.docklog
1KE7_congener.mol2
BindingDB_7770.mol2
BindingDB_7688.mol2
BindingDB_7687.frags.mol2
prot-log.txt
BindingDB_7768.mol2
BindingDB_7770.docklog
1KE7-voxthresh-5.pdb
BindingDB_7772.docklog.results_tab.log
BindingDB_50270880.docklog.mol2
BindingDB_7686.mol2
BindingDB_50270880.docklog
1KE7_ligand0.mol2
BindingDB_7702.mol2
BindingDB_7718.docklog
1KE7-voxthresh-9.pdb
1KE7.mol2
BindingDB_7771.frags.mol2
BindingDB_7773.frags.mol2
BindingDB_7686.docklog.mol2
BindingDB_7773.docklog.mol2
1KE7-results_BindingDB_7702.mol2
BindingDB_7719.frags.mol2
BindingDB_7732.docklog.mol2
1KE7.opt-protein-trim.mol2
1KE7_congener-log.txt
BindingDB_7767.docklog.results_tab.log
bdb_1KE7_LS3_3D.sdf
BindingDB_7768.docklog.mol2
BindingDB_7719.mol2
BindingDB_7773.docklog
BindingDB_7732.frags.mol2
BindingDB_7767.mol2
1KE7-results_BindingDB_7687.mol2
BindingDB_7718.frags.mol2
log-results.mol2
BindingDB_7771.docklog.results_tab.log
1KE7-marked-protein.pdb
BindingDB_7702.docklog.mol2
BindingDB_7719.docklog.mol2
BindingDB_50270880.frags.mol2
BindingDB_7716.frags.mol2
BindingDB_7719.docklog
BindingDB_7688.docklog.mol2
BindingDB_7716.docklog
BindingDB_7768.docklog
BindingDB_7773.docklog.results_tab.log
BindingDB_7768.docklog.results_tab.log
BindingDB_7687.docklog.mol2
1KE7-results_tab.log
BindingDB_7767.docklog
log-results_tab.log
BindingDB_7770.frags.mol2
1KE7-results.mol2
1KE7-marked-vox.pdb
BindingDB_7768.frags.mol2
1KE7-voxthresh-7.pdb
BindingDB_7772.mol2
1KE7_sdf.mol2
1KE7.Targets
1KE7_water.mol2
1KE7-protomol.mol2
1KE7-results_BindingDB_7716.mol2
BindingDB_7717.docklog
BindingDB_7718.docklog.mol2
BindingDB_7718.mol2
BindingDB_7702.frags.mol2
BindingDB_7688.docklog.results_tab.log
log
BindingDB_7687.docklog
BindingDB_7767.frags.mol2
BindingDB_7718.docklog.results_tab.log
BindingDB_7687.mol2
BindingDB_7717.docklog.mol2
BindingDB_7772.docklog
BindingDB_7770.docklog.results_tab.log
BindingDB_7772.frags.mol2
1KE7-voxthresh-2.pdb
1KE7-voxthresh-3.pdb
BindingDB_7717.docklog.results_tab.log
scale
BindingDB_7771.docklog.mol2
BindingDB_7732.mol2
frag2.mol2
1KE7-results_BindingDB_7773.mol2
BindingDB_7771.mol2
BindingDB_7771.docklog
prot.mol2
BindingDB_7717.mol2
BindingDB_7688.frags.mol2
BindingDB_7717.frags.mol2
BindingDB_7686.docklog
BindingDB_7732.docklog.results_tab.log
BindingDB_7686.frags.mol2
BindingDB_7772.docklog.mol2
1KE7-results_BindingDB_7719.mol2
UnDockable.list
bdb_1KE7_LS3_sim.txt
1KE7-results_BindingDB_7717.mol2
1KE7-results_BindingDB_7772.mol2
1KE7-voxthresh-0.pdb
BindingDB_7770.docklog.mol2
1KE7-voxthresh-4.pdb
1KE7-voxthresh-1.pdb
1KE7_sdf-log.txt
BindingDB_7716.mol2
BindingDB_50270880.mol2
1KE7-results_BindingDB_7686.mol2
1KE7-voxthresh-8.pdb
BindingDB_7719.docklog.results_tab.log
BindingDB_7732.docklog
1KE7-voxthresh-6.pdb
1KE7.pdb
BindingDB_7702.docklog.results_tab.log
BindingDB_7686.docklog.results_tab.log
BindingDB_7687.docklog.results_tab.log
BindingDB_7702.docklog
BindingDB_7716.docklog.results_tab.log
1KE7-voxthresh-10.pdb
LS3.sdf
frag1.mol2
1KE7.csv
1KE7-results_BindingDB_7771.mol2
BindingDB_7773.mol2
BindingDB_7716.docklog.mol2
BindingDB_50270880.docklog.results_tab.log