http://blog.kzfmix.com/rdkitProgramming, Music, SnowboardingjaWed, 12 Dec 2018 21:31:08 +0919http://blog.kzfmix.com/entry/1544615038<p>Interpretaion of the QSAR model with fingerprints is difficult because its features don't show substructures but position of bits. The latest version of RDKIt has implemented the <a href="http://rdkit.blogspot.com/2018/10/using-new-fingerprint-bit-rendering-code.html">new fingerprint bit rendering code</a>, so we are easily able to understand the meaning of the bit as a substructure (fragment)</p> <p>Now, I wrote some code to visualize important fragments of the compounds and uploaded it to GitHub.</p> <ul> <li><a href="https://github.com/kzfm/rdkit_examples/blob/master/Visualizing_important_fragments.md">Visualizing important fragments</a></li> </ul> <p>If you are familiar with Kinase inhibitors, I am sure that you will notice its usefulness.</p> <p><img alt="Fingerprint visualization" src="http://www.kzfmix.com/images/blog/impfrgs.png" /></p>Wed, 12 Dec 2018 21:31:08 +0919chemoinformaticsrdkit