Dock close
OpenBabel 2.3.2
Maestro 2018-3
Prime
Smina Apr 2 2016
NA
NA
OpenBabel - Protonated at pH 5.1
Prime - default
Smina - --exhaustiveness=20
3D structures were generated from provided SMILES strings at pH 5.1 using OpenBabel. Conformers for each structure were generated using default Prime settings and then clustered using 'Clustering of Conformers' method in Maestro. Representative structures for each cluster were docked using Smina. Compounds were then ranked by best Smina score.
Yes
Yes
Dock cross
OpenBabel 2.3.2
Maestro 2018-3
Prime
Smina Apr 2 2016
OpenBabel - Protonated at pH 5.1
Prime - default
Smina - --exhaustiveness=20
3D structures were generated from provided SMILES strings at pH 5.1 using OpenBabel. Conformers for each structure were generated using default Prime settings and then clustered using 'Clustering of Conformers' method in Maestro. Representative structures for each cluster were docked using Smina into the receptor from PDB entry 3K5C. Compounds were then ranked by best Smina score.
No
No