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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
Ride, Dr. Hofmann’s Bicycle: an HTVS-based Drug-Discovery Trip in The Chemical Space of LSD using…

Ride, Dr. Hofmann’s Bicycle: an HTVS-based Drug-Discovery Trip in The Chemical Space of LSD using…

Introduction
Go to the profile of Roberto Fino, Dr.
Roberto Fino, Dr.
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
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
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
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
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
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