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PlayMolecule blog. News, tutorials and use cases of PlayMolecule.

PlayMolecule® AceProfiler: Looking for homologs in the Protein Data Bank [TUTORIAL]

PlayMolecule® AceProfiler: Looking for homologs in the Protein Data Bank [TUTORIAL]

The Protein Data Bank is a database containing more than 190,000 structures of proteins and other biomolecules. This constitutes a great…
Go to the profile of Alejandro Varela
Alejandro Varela
May 31, 2022
Applying PlayMolecule® CrypticScout in fragment screening experiments

Applying PlayMolecule® CrypticScout in fragment screening experiments

Frequent users of PlayMolecule may already be familiar with CrypticScout [1], Acellera’s mixed solvent MD application for finding cryptic…
Go to the profile of Adria Perez
Adria Perez
Apr 5, 2022
PlayMolecule® KDeep and KDeepTrainer: predicting ligand binding affinities

PlayMolecule® KDeep and KDeepTrainer: predicting ligand binding affinities

Welcome to yet another PlayMolecule tutorial! Today we will take a look at one of the most used apps on PlayMolecule, KDeep, a…
Go to the profile of Nikolai Schapin
Nikolai Schapin
Oct 20, 2021
PlayMolecule® AceDock: Protein-ligand docking and virtual screening [TUTORIAL]

PlayMolecule® AceDock: Protein-ligand docking and virtual screening [TUTORIAL]

Protein-ligand docking is, together with protein folding, one of the grand challenges in computational chemistry. Multiple software options…
Go to the profile of Alejandro Varela
Alejandro Varela
Jun 21, 2021
PlayMolecule® CrypticScout: Probing the surface of proteins [TUTORIAL]

PlayMolecule® CrypticScout: Probing the surface of proteins [TUTORIAL]

In this tutorial we will show how to use CrypticScout -a mixed solvent molecular dynamics protocol- to look for binding pockets in a…
Go to the profile of Alejandro Varela
Alejandro Varela
Oct 14, 2020
SkeleDock: Exploiting structural knowledge [TUTORIAL]

SkeleDock: Exploiting structural knowledge [TUTORIAL]

In this tutorial we will explain how to use SkeleDock, a scaffold docking software freely available in PlayMolecule. We will explain how we…
Go to the profile of Alejandro Varela
Alejandro Varela
May 29, 2020
Using PlayMolecule® BindScope to participate in the SAMPL7 challenge [TUTORIAL]

Using PlayMolecule® BindScope to participate in the SAMPL7 challenge [TUTORIAL]

In this short tutorial we will look at how to use BindScope and, as an example, we will try to generate a submission for the first stafe…
Go to the profile of Gerard Martínez
Gerard Martínez
Dec 3, 2019
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