Name

Dock close

Software

OpenBabel 2.3.2
Smina Apr 2 2016

System Preparation Parameters

NA

System Preparation Method

NA

Pose Prediction Parameters

OpenBabel - Protonated at pH 7
Smina - --exhaustiveness=20

Pose Prediction Method

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.

Answer 1

Yes

Answer 2

Yes

Name

Dock close

Software

OpenBabel 2.3.2
Smina Apr 2 2016

Parameters

OpenBabel - Protonated at pH 7
Smina - --exhaustiveness=20

Method

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. Compounds were then ranked by best Smina score.

Answer 1

No

Answer 2

No