min-cross
Smina Feb 28 2016, based on AutoDock Vina 1.1.2
Openbabel 2.3.2
Pymol 1.8.4.2
Python 2.7.11
Matplotlib 1.5.1
Scipy 0.17.0
Click 6.6
Default parameters used for all programs.
For each compound generated pose was scored by smina and used to rank.
No
min_cross
Smina Feb 28 2016, based on AutoDock Vina 1.1.2
Openbabel 2.3.2
Pymol 1.8.4.2
Omega2 2.5.1.4
Python 2.7.11
Matplotlib 1.5.1
Scipy 0.17.0
Click 6.6
Default parameters used for most programs. Compounds protonated using -p flag with Openbabel.
Publically available holo structures of JAK2 were obtained from the pdb. Compounds were converted from SMILES strings to 3D sdf files and protonated using Openbabel.
30 conformers generated using Omega2.
Conformers for each compound were generated using Omega2 and aligned to 3Q32 ligand. Each compound was then minimized in the receptor of pdbid 3Q32.
No
Yes