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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Safer fitting through regularization

Esben Jannik Bjerrum/ January 6, 2016

Last time a simple multiple linear regression (MLR) model was seriously overfitted to molecular solubility data. This time the concept of regularization will be tested. Recall that

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Fetch the Sherif! I found a fingerprint!

Esben Jannik Bjerrum/ November 23, 2015

The headline is a bit misleading as it’s not fingerprints of criminals, but chemical fingerprints. Chemical fingerprinting is a way of converting drawn molecules into streams of

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