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Cheminformania

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    • Esben Jannik Bjerrum
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    • About Cheminformania
    • Esben Jannik Bjerrum

Transformer for Reaction Informatics – utilizing PyTorch Lightning

Esbenbjerrum/ April 24, 2021

In the last blogpost I covered how LSTM-to-LSTM networks could be used to “translate” reactants into products of chemical reactions. Performance was however not very good of

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Building a simple QSAR model using a feed forward neural network in PyTorch

Esbenbjerrum/ May 1, 2020

In my previous blogposts I’ve entirely been using Keras for my neural networks. Keras as a stand-alone is now no longer active developed, but are instead now

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Never do these mistakes when comparing regression models

Esbenbjerrum/ August 25, 2019

Some time ago I stumbled upon some work by Patrick Walters which shows that correlation coefficients have a rather large standard error when the sample sets sizes

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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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