Galaxy History ' Filters'


DatasetAnnotation
2: Structure3D_CID_3767.sdf
133 lines
format: txt, database: ?
Info:
uploaded txt file
3767
-OEChem-05231601083D
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
3: Descriptor Calculator result on Structure3D_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/007/dataset_7926.dat
31: DruLiTo on data 3
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/007/dataset_7926.dat
39: Optimize on data 2
47 lines
format: text, database: ?
REMARK 99 electronic Ligand Builder and Optimisation Workbench (eLBOW)
REMARK 99 - a module of PHENIX version 1.8.4-1496 (Mon Oct 4 12:30:00 2013)
REMARK 99 - file written: Thu Jun 2 20:13:31 2016
REMARK 99
REMARK 99 Input file: ligand-normal.pdb
REMARK 99 Quantum optimisation: True
40: Descriptor Calculator result on Structure3D_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/007/dataset_7926.dat
41: Positive Ligands File
empty
format: tabular, database: ?
42: Negative Ligands File
133 lines, 23 comments
format: tabular, database: ?
1
3767
OpenBabel06021620133D
17 17 0 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
43: BCS Classification result on Negative 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
44: BCS Classification result on Positive Ligands File
6 lines, 2 comments
format: tabular, database: ?
123
=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=
BCS classSolubilityPermeability
IHighHigh
IILowHigh
IIIHighLow
45: Toxicity Filter result on Structure3D_CID_3767.sdf
1.3 KB
format: html, database: ?
HTML file
81: Positive Ligands File
empty
format: tabular, database: ?
82: Negative Ligands File
133 lines, 23 comments
format: tabular, database: ?
1
3767
OpenBabel06021620133D
17 17 0 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