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Job #80 - LTJv4

Created at: Last updated at: Current status:

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Overall Progress

100.000%

Ligand Models 1

Name	Acetylsalicylic acid
2D and 3D depictions
SMILES	CC(=O)Oc1ccccc1C(=O)O
Model downloads SMILES Protein Data Bank AutoDock PDBQT Sybyl Mol2 MDL MOL
Fingerprints MACCS FP2 FP3 FP4 ECFP0 ECFP2 ECFP4 ECFP6 ECFP8 ECFP10

Ligand Models 2

Name	Indomethacin
2D and 3D depictions
SMILES	COc1ccc2c(c1)c(CC(=O)O)c(C)n2C(=O)c3ccc(Cl)cc3
Model downloads SMILES Protein Data Bank AutoDock PDBQT Sybyl Mol2 MDL MOL
Fingerprints MACCS FP2 FP3 FP4 ECFP0 ECFP2 ECFP4 ECFP6 ECFP8 ECFP10

Ligand Models 3

Name	Ibuprofen
2D and 3D depictions
SMILES	CC(C)Cc1ccc(C(C)C(=O)O)cc1
Model downloads SMILES Protein Data Bank AutoDock PDBQT Sybyl Mol2 MDL MOL
Fingerprints MACCS FP2 FP3 FP4 ECFP0 ECFP2 ECFP4 ECFP6 ECFP8 ECFP10

Ligand Models 4

Name	Fenbufen
2D and 3D depictions
SMILES	O=C(O)CCC(=O)c2ccc(c1ccccc1)cc2
Model downloads SMILES Protein Data Bank AutoDock PDBQT Sybyl Mol2 MDL MOL
Fingerprints MACCS FP2 FP3 FP4 ECFP0 ECFP2 ECFP4 ECFP6 ECFP8 ECFP10

Ligand Models 5

Name	Ritonavir
2D and 3D depictions
SMILES	CC(C)c4nc(CN(C)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C[C@H](O)[C@H](Cc2ccccc2)NC(=O)OCc3cncs3)C(C)C)cs4
Model downloads SMILES Protein Data Bank AutoDock PDBQT Sybyl Mol2 MDL MOL
Fingerprints MACCS FP2 FP3 FP4 ECFP0 ECFP2 ECFP4 ECFP6 ECFP8 ECFP10