Galaxy History ' Docking test2'


DatasetAnnotation
1: receptor(1).pdb
1,245 lines
format: txt, database: ?
Info:
uploaded txt file
ATOM 1 N MET A 1 0.328 8.355 1.105 1.00 25.29 N
ATOM 2 CA MET A 1 1.149 9.564 0.818 1.00 24.11 C
ATOM 3 C MET A 1 1.636 10.227 2.106 1.00 22.26 C
ATOM 4 O MET A 1 0.835 10.620 2.965 1.00 21.71 O
ATOM 5 CB MET A 1 0.328 10.581 0.015 1.00 25.61 C
ATOM 6 CG MET A 1 1.126 11.720 -0.681 1.00 28.61 C
2: 440_mol2.mol2
50 lines
format: txt, database: ?
Info:
uploaded txt file
@<TRIPOS>MOLECULE
440
21 22 0 0 0
SMALL
GASTEIGER
3: output_link.html
11.5 MB
format: html, database: ?
Info:
,,
HTML file
4: output_link.html
10.0 KB
An error occurred running this job:
,,
sh: vega: command not found
awk: cmd. line:1: fatal: cannot open file `REC-158.pdbqt' for reading (No such file or directory)
sh: vega: command not found
5: output_link.html
11.5 MB
format: html, database: ?
Info:
,,
HTML file
6: output_link.html
10.0 KB
An error occurred running this job:
,,
sh: vega: command not found
awk: cmd. line:1: fatal: cannot open file `REC-67.pdbqt' for reading (No such file or directory)
sh: vega: command not found
7: output_link.html
10.0 KB
An error occurred running this job:
,,
sh: vega: command not found
awk: cmd. line:1: fatal: cannot open file `REC-448.pdbqt' for reading (No such file or directory)
sh: vega: command not found
8: CID_3767.sdf
133 lines
format: txt, database: ?
Info:
uploaded txt file
3767
-OEChem-01301401333D
17 17 0 0 0 0 0 0 0999 V2000
1.8074 -1.4510 0.4097 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1524 0.7510 -0.2342 N 0 0 0 0 0 0 0 0 0 0 0 0
9: Descriptor Calculator result on CID_3767.sdf
3 lines
format: tabular, database: ?
123456789101112131415
DescriptorMol.Wt.AlogPXlogPMol. RefractivityPol. Surf. AreaH-Bond DonorsH-Bond AcceptorsNo. of AtomsRot. Bond CountAcid Group CountNo. of Rigid BondsNo. of RingsStruct. AlertsNo. of Aromatic Rings
mol1137.059-1.707-0.82338.89267.482417208151
Source: /home/galaxy/galaxy-dist/database/files/001/dataset_1654.dat
10: DruLiTo on data 9
3 lines
format: tabular, database: ?
12345678910
Filters Lipinski Rule Ghose Filter CMC Filter Veber Filter MDDR Like Rule BBB-Likeness Unweigthed QED Weighted QED
mol1+--+-+--
Source: /home/galaxy/galaxy-dist/database/files/001/dataset_1654.dat
11: Positive Ligands File
133 lines, 23 comments
format: tabular, database: ?
1
3767
OpenBabel01311417503D
17 17 0 0 0 0 0 0 0 0999 V2000
1.8074 -1.4510 0.4097 O 0 0 0 0 0
2.1524 0.7510 -0.2342 N 0 0 0 0 0
12: Negative Ligands File
empty
format: tabular, database: ?
13: BCS Classification result on Positive Ligands File
8 lines, 2 comments
format: tabular, database: ?
123456
Molecule/DescriptorlogSXlogPBCS ClassSolubilityPermeability
mol1-0.483-0.823IIIHighLow
=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=
BCS class Solubility Permeability
I High High
14: Toxicity Filter result on Positive Ligands File
330 bytes
format: html, database: ?
HTML file
15: CID_3767.sdf
133 lines
format: txt, database: ?
Info:
uploaded txt file
3767
-OEChem-01301401333D
17 17 0 0 0 0 0 0 0999 V2000
1.8074 -1.4510 0.4097 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1524 0.7510 -0.2342 N 0 0 0 0 0 0 0 0 0 0 0 0
16: 3D Visualization on data 15
394 bytes
format: html, database: ?
HTML file
17: 3D Visualization on data 2
4.4 KB
format: html, database: ?
HTML file
18: 3D Visualization on data 2
4.4 KB
format: html, database: ?
HTML file
19: 3D Visualization on data 2
394 bytes
format: html, database: ?
HTML file
20: 3D Visualization on data 8
399 bytes
format: html, database: ?
HTML file
21: 3D Visualization on data 8
394 bytes
format: html, database: ?
HTML file
22: 3D Visualization on data 8
394 bytes
format: html, database: ?
HTML file
23: 3D Visualization on data 8
394 bytes
format: html, database: ?
HTML file
24: 3D Visualization on data 15
394 bytes
format: html, database: ?
HTML file