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Full input and output files for computationally docked structures of congeneric ligands similar to
BDBM50257243
=
WRG
in crystal structure
3CHD
3CHD_sdf-log.txt
BindingDB_81343.mol2
BindingDB_81343.docklog.mol2
BindingDB_10853.docklog.mol2
prot-log.txt
BindingDB_50173286.docklog.results_tab.log
BindingDB_50257243.mol2
BindingDB_81343.frags.mol2
3CHD-voxthresh-7.pdb
3CHD_ligand1.mol2
3CHD_ligand5.mol2
BindingDB_50173286.mol2
3CHD_ligand3.mol2
3CHD_ligand2.mol2
BindingDB_81342.mol2
BindingDB_81343.docklog.results_tab.log
3CHD-voxthresh-4.pdb
log-results.mol2
3CHD-marked-vox.pdb
BindingDB_50257243.frags.mol2
3CHD-voxthresh-2.pdb
BindingDB_50257243.docklog
BindingDB_81341.docklog.mol2
BindingDB_10853.docklog
BindingDB_50173286.frags.mol2
3CHD-results_BindingDB_81342.mol2
3CHD_ligand6.mol2
3CHD-voxthresh-8.pdb
BindingDB_81341.frags.mol2
3CHD-results.mol2
BindingDB_81341.docklog.results_tab.log
BindingDB_50173286.docklog.mol2
log-results_tab.log
3CHD-voxthresh-5.pdb
3CHD-voxthresh-6.pdb
3CHD_sdf.mol2
BindingDB_81342.frags.mol2
3CHD-results_BindingDB_50257243.mol2
BindingDB_50257243.docklog.results_tab.log
protein_sampling.mol2
3CHD-protomol.mol2
3CHD_congener-log.txt
3CHD-results_tab.log
log
BindingDB_81342.docklog
bdb_3CHD_WRG_3D.sdf
3CHD-results_BindingDB_81343.mol2
BindingDB_81343.docklog
3CHD_congener.mol2
BindingDB_81342.docklog.mol2
scale
frag2.mol2
BindingDB_10853.frags.mol2
3CHD-voxthresh-0.pdb
BindingDB_50173286.docklog
prot.mol2
BindingDB_81341.mol2
BindingDB_10853.docklog.results_tab.log
3CHD_ligand0.mol2
BindingDB_81342.docklog.results_tab.log
UnDockable.list
3CHD-voxthresh-3.pdb
bdb_3CHD_WRG_sim.txt
3CHD.pdb
3CHD_ligand4.mol2
3CHD-voxthresh-1.pdb
3CHD_water.mol2
3CHD-voxthresh-10.pdb
3CHD-results_BindingDB_81341.mol2
3CHD.mol2
BindingDB_81341.docklog
3CHD.Targets
3CHD-voxthresh-9.pdb
3CHD-marked-protein.pdb
3CHD.opt-protein-trim.mol2
3CHD.csv
frag1.mol2
BindingDB_10853.mol2
WRG.sdf
BindingDB_50257243.docklog.mol2