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Full input and output files for computationally docked structures of congeneric ligands similar to
BDBM36453
=
3FI
in crystal structure
3FCI
BindingDB_36455.docklog
3FCI_ligand0.mol2
prot-log.txt
BindingDB_36453.frags.mol2
3FCI-voxthresh-8.pdb
3FCI-voxthresh-7.pdb
3FCI_water.mol2
bdb_3FCI_3FI_sim.txt
3FCI-voxthresh-4.pdb
3FCI-protomol.mol2
BindingDB_36456.docklog
3FCI-voxthresh-3.pdb
3FCI-results_BindingDB_36454.mol2
3FCI_sdf.mol2
BindingDB_36452.frags.mol2
log-results.mol2
BindingDB_36456.frags.mol2
BindingDB_36456.mol2
3FCI.mol2
BindingDB_36454.mol2
BindingDB_36453.docklog.results_tab.log
3FCI_congener-log.txt
3FCI.Targets
BindingDB_36453.mol2
BindingDB_36456.docklog.mol2
3FCI-results_tab.log
BindingDB_36453.docklog.mol2
BindingDB_36454.docklog.mol2
3FCI_congener.mol2
3FCI-voxthresh-2.pdb
log-results_tab.log
BindingDB_36456.docklog.results_tab.log
BindingDB_36454.docklog
protein_sampling.mol2
3FCI-voxthresh-5.pdb
BindingDB_36452.mol2
3FCI-marked-vox.pdb
log
3FCI.opt-protein-trim.mol2
3FCI_sdf-log.txt
BindingDB_36455.frags.mol2
BindingDB_36455.mol2
BindingDB_36452.docklog
scale
frag2.mol2
BindingDB_36454.docklog.results_tab.log
prot.mol2
3FI.sdf
bdb_3FCI_3FI_3D.sdf
3FCI-voxthresh-10.pdb
3FCI.pdb
3FCI-voxthresh-0.pdb
BindingDB_36455.docklog.results_tab.log
BindingDB_36454.frags.mol2
3FCI-voxthresh-6.pdb
3FCI-results_BindingDB_36452.mol2
3FCI-voxthresh-9.pdb
BindingDB_36453.docklog
3FCI-voxthresh-1.pdb
BindingDB_36452.docklog.results_tab.log
3FCI.csv
3FCI-results.mol2
3FCI-results_BindingDB_36453.mol2
BindingDB_36452.docklog.mol2
frag1.mol2
3FCI-marked-protein.pdb
BindingDB_36455.docklog.mol2