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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