Update RDKit and use new contrib #RDKit #Chemoinformatics

As chemoinformatitians know ;) recently new version of rdkit is released. I appreciate the great work for developpers! One of the interesting point for me is that, FreeWilson(FW) analysis was added to Contrib. FW analysis is a traditional approach of chemoinformatics but I think it’s really MedChem friendly approach. You can get lots of informationContinue reading “Update RDKit and use new contrib #RDKit #Chemoinformatics”

New tool for automatic docking simulation with python #chemoinformatics #CADD #rdkit #vina

After my surgery, I could run 16km today at the first time ;) The pace was slow but I felt that I’m getting well. So I could spend nice week end… Ah, let’s back to chemoinforamtics topic. Previously, I posted how to run docking study with autodock-vina via python. I think it’s interesting because IContinue reading “New tool for automatic docking simulation with python #chemoinformatics #CADD #rdkit #vina”

CLI based FreeWilson Analysis #chemoinformatics #RDKit

I love a great blog post by @wpwalters‘s ‘Practical Chemoinformatics‘. The blog is worth to read because it provides not only useful knowledge of chemoinformatics but also code. And one of my favorite post is about Free-Wilson(FW). http://practicalcheminformatics.blogspot.com/2018/05/free-wilson-analysis.html BTW if SAR has an additive trend, FW will be useful tool for finding the best combinationContinue reading “CLI based FreeWilson Analysis #chemoinformatics #RDKit”