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Full input and output files for computationally docked structures of congeneric ligands similar to
BDBM81343
=
ZRG
in crystal structure
3CHC
BindingDB_81343.mol2
3CHC-voxthresh-3.pdb
BindingDB_81343.docklog.mol2
3CHC.pdb
3CHC-voxthresh-8.pdb
prot-log.txt
3CHC-results.mol2
BindingDB_50257243.mol2
BindingDB_81343.frags.mol2
3CHC-marked-vox.pdb
3CHC.mol2
3CHC-voxthresh-10.pdb
3CHC-voxthresh-5.pdb
BindingDB_81343.docklog.results_tab.log
3CHC_congener.mol2
3CHC_sdf.mol2
ZRG.sdf
3CHC-protomol.mol2
log-results.mol2
BindingDB_50257243.frags.mol2
BindingDB_50257243.docklog
bdb_3CHC_ZRG_sim.txt
3CHC-voxthresh-0.pdb
3CHC-voxthresh-4.pdb
3CHC-voxthresh-7.pdb
log-results_tab.log
3CHC_sdf-log.txt
3CHC-marked-protein.pdb
3CHC.opt-protein-trim.mol2
BindingDB_50257243.docklog.results_tab.log
protein_sampling.mol2
log
3CHC-results_tab.log
3CHC_ligand5.mol2
3CHC-voxthresh-1.pdb
BindingDB_81343.docklog
3CHC-results_BindingDB_81343.mol2
3CHC_water.mol2
scale
frag2.mol2
3CHC-voxthresh-9.pdb
prot.mol2
3CHC_congener-log.txt
3CHC-voxthresh-6.pdb
3CHC-voxthresh-2.pdb
3CHC_ligand1.mol2
bdb_3CHC_ZRG_3D.sdf
3CHC_ligand2.mol2
3CHC.Targets
3CHC_ligand3.mol2
3CHC_ligand0.mol2
frag1.mol2
3CHC.csv
3CHC_ligand4.mol2
BindingDB_50257243.docklog.mol2