Considering the conformational effects of the compound is important in Structure Based Drug Design, this paper discussed about it, in terms Protein-Ligand binding using torsional scan of each ligands(PDB:2JH0,2JH5,2JH6). They calculated torsional energy, and explained the relation between inhibitory activity and torsional energy.

Torsional scanning is the task of the quantum chemistry rather than that of chemoinformatics. But I wanted to conduct quantum chemical calculation as an extention of chemoinformatics way, so I implemented it in Psikit

• Torsion scan example

日本語訳

jupyterでRDKitからのB3LYP/6-31G*でのDFT計算さっくりうごくの素晴らしい。