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    • Esben Jannik Bjerrum
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    • About Cheminformania
    • Esben Jannik Bjerrum

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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Machine Learning optimization of Smina cross docking accuracy

Esben Jannik Bjerrum/ May 19, 2016

In the two previous blog posts Ligand docking with Smina and Never use re-docking for …, it was demonstrated how easy it is to dock a small ligand

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Never use re-docking for estimation of docking accuracy

Esben Jannik Bjerrum/ May 11, 2016

Re-docking of ligands found in PDB files are often used as a fast evaluation of a docking program before working with designed or other ligands. However this

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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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