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PlayMolecule Prepare

Easy-to-use system preparation for accurate simulations
Prepare your protein structure by adding missing hydrogens, determining the right protonation states and optimizing hydrogen bond networks.
Prepare you membrane-containing system for accurate receptor or diffusion simulations.
Prepare small molecules for virtual screening or binding simulations.
Dashboard mockup
Dashboard mockup

PlayMolecule Profile

Study the conformational landscape of proteins and ligands using  molecular simulation and neural network-based methods.
Predict and visualize binding sites using deep learning methods.
Perform in-silico conformaitonal & binding assays to fully characterize protein and protein-ligand binding using accurate physical method.
Determine fragment binding to pockets and cryptic pockets using a library of over 150 moieties.

Related apps

DeepSite, PlexView, CrypticScout, In-silico conformational analysis, In-silico binding assays


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.

Ready to get started?