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Full input and output files for computationally docked structures of congeneric ligands similar to
BDBM5445
=
FMM
in crystal structure
3BBT
3BBT-marked-protein.pdb
prot-log.txt
3BBT.pdb
BindingDB_27971.docklog
BindingDB_27975.docklog.mol2
BindingDB_27971.docklog.mol2
3BBT-marked-vox.pdb
BindingDB_27972.frags.mol2
3BBT-voxthresh-10.pdb
BindingDB_27972.docklog.results_tab.log
bdb_3BBT_FMM_3D.sdf
BindingDB_27971.mol2
3BBT-results_BindingDB_5445.mol2
3BBT-voxthresh-7.pdb
3BBT-voxthresh-1.pdb
BindingDB_5445.mol2
BindingDB_27975.mol2
3BBT-voxthresh-0.pdb
3BBT-voxthresh-9.pdb
log-results.mol2
BindingDB_27975.frags.mol2
3BBT-results.mol2
BindingDB_27971.docklog.results_tab.log
BindingDB_27972.mol2
3BBT-voxthresh-3.pdb
FMM.sdf
3BBT_congener-log.txt
3BBT-results_tab.log
3BBT_ligand0.mol2
BindingDB_5445.docklog
3BBT.csv
log-results_tab.log
3BBT-voxthresh-8.pdb
BindingDB_27971.frags.mol2
protein_sampling.mol2
3BBT.Targets
log
3BBT-voxthresh-2.pdb
BindingDB_5445.docklog.results_tab.log
3BBT-protomol.mol2
3BBT_congener.mol2
3BBT-voxthresh-4.pdb
scale
frag2.mol2
3BBT.mol2
BindingDB_27975.docklog
prot.mol2
bdb_3BBT_FMM_sim.txt
3BBT.opt-protein-trim.mol2
BindingDB_27972.docklog
BindingDB_5445.docklog.mol2
3BBT-voxthresh-5.pdb
BindingDB_5445.frags.mol2
3BBT_water.mol2
3BBT_sdf.mol2
BindingDB_27975.docklog.results_tab.log
3BBT-voxthresh-6.pdb
3BBT_sdf-log.txt
BindingDB_27972.docklog.mol2
frag1.mol2