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Full input and output files for computationally docked structures of congeneric ligands similar to
BDBM16673
=
BAX
in crystal structure
3RGF
3RGF_ligand2.mol2
3RGF-protomol.mol2
3RGF.Targets
prot-log.txt
3RGF.mol2
3RGF_sdf-log.txt
BindingDB_31085.frags.mol2
bdb_3RGF_BAX_3D.sdf
BindingDB_31085.mol2
3RGF_ligand1.mol2
3RGF_ligand8.mol2
BindingDB_16673.docklog
3RGF_sdf.mol2
3RGF.pdb
log-results.mol2
3RGF-voxthresh-7.pdb
3RGF-voxthresh-8.pdb
3RGF_ligand0.mol2
BindingDB_31085.docklog.mol2
3RGF-results_tab.log
BAX.sdf
3RGF-voxthresh-9.pdb
BindingDB_16673.docklog.results_tab.log
BindingDB_31085.docklog
3RGF-voxthresh-10.pdb
3RGF-voxthresh-6.pdb
3RGF.csv
log-results_tab.log
3RGF_ligand9.mol2
BindingDB_16673.mol2
BindingDB_31085.docklog.results_tab.log
3RGF_congener-log.txt
3RGF-voxthresh-4.pdb
protein_sampling.mol2
3RGF_ligand5.mol2
3RGF-voxthresh-2.pdb
log
3RGF-voxthresh-3.pdb
3RGF.opt-protein-trim.mol2
3RGF-voxthresh-1.pdb
3RGF-marked-protein.pdb
3RGF_ligand3.mol2
scale
frag2.mol2
3RGF-voxthresh-0.pdb
prot.mol2
3RGF_ligand12.mol2
3RGF_ligand4.mol2
3RGF_congener.mol2
3RGF-results.mol2
3RGF-results_BindingDB_16673.mol2
3RGF_ligand10.mol2
bdb_3RGF_BAX_sim.txt
BindingDB_16673.docklog.mol2
3RGF_ligand7.mol2
BindingDB_16673.frags.mol2
3RGF_water.mol2
3RGF_ligand11.mol2
3RGF-marked-vox.pdb
3RGF-voxthresh-5.pdb
3RGF_ligand6.mol2
frag1.mol2