Scripts & Tutorials

I will gradually open source and publish various scripts and tutorials from my personal archive about MD setup and analysis, protein-ligand docking, machine learning and lots of other interesting things related to Computationional Chemistry and Drug Design.

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Script: calculate NMR chemical shifts from an MD trajectory.
Tutorial: calculate and visualize the electrostatic potential of a globular protein.
Tutorial: introduction to Deep Learning. Create and train your own Multilayer Perceptron (MLP) to predict protein-ligand binding affinities or classify molecules to actives/inactives. Use Transfer Learning to improve MLP's predictive ability.
Script & Tutorial: create all alternative protonation states of a protein.
Script & Tutorial: prepare automatically a protein for docking or scoring.
Script: new PyMOL command to create publication-quality images of receptor-ligand interactions.

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