http://blog.kzfmix.com/PsikitProgramming, Music, SnowboardingjaTue, 19 Feb 2019 19:27:27 +0919http://blog.kzfmix.com/entry/1550569436<p>Considering the conformational effects of the compound is important in Structure Based Drug Design, <a href="https://www.sciencedirect.com/science/article/pii/S0960894X07002326?via%3Dihub">this paper</a> 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.</p> <p>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 <a href="https://github.com/Mishima-syk/psikit">Psikit</a></p> <ul> <li><a href="https://github.com/Mishima-syk/psikit/blob/master/examples/Torsion_scan/torsional_scan.ipynb">Torsion scan example</a></li> </ul> <h3>日本語訳</h3> <p>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。</p>Tue, 19 Feb 2019 19:27:27 +0919chemoinformaticsq-chemRDKitPsi4Psikit