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

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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

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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

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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

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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

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Ligand docking with Smina

Esben Jannik Bjerrum/ April 28, 2016

Moleculer Docking is a powerful technique for studying potential ligand-receptor interactions. It can be done with free tools. In this blog post I showcase the docking program

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