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A Platform for Computer Aided Drug Discovery

PlayMolecule is a virtual environment for computable drug discovery where algorithms, machine learning models, simulation data are integrated to discover new knowledge.
Protein and Small Molecule Preparation
Library Design and Generation
Binding Mode Validation (MD)
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Acellera PlayMolecule preview


There are several ways to interact with PlayMolecule.
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A powerful viewer to interact and visualize all data types generated by PlayMolecule's applications. Available as a local installation or as a web-app.
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Execute each application from the command line.
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Restful interface (PMWS) for managing all application components and running them in parallel on your cluster. Access and execute all applications programmatically using a powerful Python API.
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PlayMolecule can be integrated into your own discovery platform. Acellera can provide support int integrating all our technology into your proprietary system.

Target Preparation and Inspection

You can:
Prepare your protein structure by adding missing hydrogens, determining the right protonation states and optimizing hydrogen bond networks.
Prepare small molecules for docking or MD.
Predict and visualize binding sites using deep learning methods.
View protein-ligand interaction patterns.
Dashboard mockup
Dashboard mockup

In-Silico Assays By Molecular Simulations

Study the conformational landscape of proteins and ligands using in silico methods.
Build membranes and protein-ligand systems for simulation.
Run and analyze molecular simulations.
Determine fragment binding to pockets and cryptic pockets using a library of over 150 moieties.
Perform in-silico binding and conformational assays to fully characterize protein and protein-ligand binding using accurate physical method.

Ready to get started?