Teaching Computers Molecular Creativity

Esben Jannik Bjerrum/ November 7, 2016

Neural Networks are interesting algorithms, but sometimes also a bit spooky. In this blog post I explore the possibilities for teaching the neural networks to generate completely

Read More

RDKit UGM 2016

Esben Jannik Bjerrum/ October 24, 2016

I’m looking forward for the first to attend the RDKit user group meeting from 26-28 October 2016 in Basel, Switzerland. RDKit is an open source chemoinformatics toolkit

Read More

Wildcard scoring function beaten by rDock!

Esben Jannik Bjerrum/ October 1, 2016

Inspired by the success reported in my last blog post [Link] about the open source docking program rDock [http://rdock.sourceforge.net], I decided to investigate the docking accuracy performance

Read More

Cross docking test with rDock

Esben Jannik Bjerrum/ September 13, 2016

Last time i tested the basics of the docking program rDock; Installation, basic setup and docking, as well as had a brief walkthrough about how to post-process

Read More

Test drivin' rDock

Esben Jannik Bjerrum/ September 5, 2016

rDock is an open source docking program, trying to solve the same kind of scientific questions as Autodock Vina, which I have covered in a couple of

Read More