Dock close
OpenBabel 2.3.2
Smina Apr 2 2016
NA
NA
OpenBabel - Protonated at pH 7
Smina - --exhaustiveness=20
3D structures were generated from provided SMILES strings at pH 7 using OpenBabel. The most similar ligand with known structure for each compound was calculated by Tanimoto score and called the 'close' compound. Compounds were docked using Smina into the receptor of the 'close' ligand. Top pose that matched known scaffold orientation was picked as pose for submission.
Yes
Yes
Dock cross
OpenBabel 2.3.2
Smina Apr 2 2016
OpenBabel - Protonated at pH 7
Smina - --exhaustiveness=20
3D structures were generated from provided SMILES strings at pH 7 using OpenBabel. All compounds were docked into receptor of CatS13 from previous Grand Challenge. Compounds were then ranked by best Smina score.
No
No