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Cheminformania

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    • Esben Jannik Bjerrum
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    • About Cheminformania
    • Esben Jannik Bjerrum

Using GraphINVENT to generate novel DRD2 actives

Esbenbjerrum/ November 2, 2020

I have been writing a lot about how to use SMILES together with deep learning architectures such as RNNs and LSTM networks to perform various cheminformatic and

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Master your molecule generator 2. Direct steering of conditional recurrent neural networks (cRNNs)

Esbenbjerrum/ November 12, 2019

Long time ago in a GPU far-far away, the deep learning rebels are happy. They have created new ways of working with chemistry using deep learning technology

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Learn how to improve SMILES based molecular autoencoders with heteroencoders

Esben Jannik Bjerrum/ October 4, 2018

Earlier I wrote a blog post about how to build SMILES based autoencoders in Keras. It has since been a much visited page, so the topic seems

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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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