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Full input and output files for computationally docked structures of congeneric ligands similar to
BDBM50351569
=
JP2
in crystal structure
3PX8
3PX8-voxthresh-4.pdb
BindingDB_50351573.docklog.results_tab.log
BindingDB_50351569.mol2
3PX8.opt-protein-trim.mol2
BindingDB_50351577.docklog.mol2
prot-log.txt
3PX8-voxthresh-10.pdb
BindingDB_50351575.frags.mol2
3PX8-voxthresh-7.pdb
BindingDB_50351576.docklog
BindingDB_50351575.docklog.mol2
3PX8-marked-protein.pdb
3PX8-results_BindingDB_50351576.mol2
3PX8-voxthresh-9.pdb
BindingDB_50351574.docklog
BindingDB_50351573.docklog.mol2
3PX8-results_BindingDB_50351574.mol2
BindingDB_50351570.docklog
BindingDB_50351577.mol2
BindingDB_50351571.mol2
BindingDB_50351577.docklog
BindingDB_50351570.docklog.mol2
3PX8-protomol.mol2
3PX8_sdf-log.txt
BindingDB_50351577.frags.mol2
3PX8-voxthresh-8.pdb
3PX8_congener.mol2
bdb_3PX8_JP2_3D.sdf
log-results.mol2
BindingDB_50351571.docklog.mol2
BindingDB_50351574.docklog.results_tab.log
BindingDB_50351572.mol2
3PX8-results_BindingDB_50351573.mol2
3PX8-results_BindingDB_50351570.mol2
BindingDB_50351572.docklog.mol2
BindingDB_50351577.docklog.results_tab.log
3PX8-results_BindingDB_50351569.mol2
3PX8.Targets
log-results_tab.log
BindingDB_50351570.docklog.results_tab.log
3PX8-voxthresh-6.pdb
BindingDB_50351576.mol2
BindingDB_50351569.docklog.results_tab.log
3PX8-results_tab.log
protein_sampling.mol2
BindingDB_50351576.frags.mol2
BindingDB_50351571.docklog
BindingDB_50351571.docklog.results_tab.log
3PX8_ligand0.mol2
3PX8_water.mol2
3PX8-voxthresh-3.pdb
log
3PX8-voxthresh-0.pdb
ligand_sampling.mol2
BindingDB_50351575.mol2
BindingDB_50351576.docklog.mol2
BindingDB_50351569.docklog
3PX8-results.mol2
3PX8.mol2
BindingDB_50351574.frags.mol2
BindingDB_50351569.frags.mol2
BindingDB_50351574.mol2
3PX8_congener-log.txt
BindingDB_50351571.frags.mol2
BindingDB_50351570.mol2
BindingDB_50351576.docklog.results_tab.log
scale
frag2.mol2
BindingDB_50351574.docklog.mol2
prot.mol2
3PX8-voxthresh-5.pdb
BindingDB_50351573.mol2
3PX8-voxthresh-2.pdb
3PX8-results_BindingDB_50351572.mol2
3PX8-marked-vox.pdb
bdb_3PX8_JP2_sim.txt
3PX8_sdf.mol2
BindingDB_50351572.docklog
BindingDB_50351570.frags.mol2
BindingDB_50351569.docklog.mol2
BindingDB_50351573.frags.mol2
BindingDB_50351575.docklog.results_tab.log
BindingDB_50351573.docklog
JP2.sdf
BindingDB_50351572.docklog.results_tab.log
BindingDB_50351575.docklog
3PX8.csv
3PX8-results_BindingDB_50351571.mol2
3PX8-voxthresh-1.pdb
3PX8-results_BindingDB_50351575.mol2
frag1.mol2
3PX8.pdb
BindingDB_50351572.frags.mol2