Playmolecule®
The Physics and AI-based Drug Discovery Environment
PlayMolecule® is a virtual environment for drug discovery where simulations, AI and data are integrated to uncover new insights.
Its capabilities include:
Its capabilities include:
Protein, Membrane and Small Molecule Preparation
Target Profiling and Druggability Assessment
Virtual Screening and Binding Mode Validation
De-novo and Decorative Library Design
Relative Binding Affinity Predictions
In our PlayMolecule Services, we internally use PlayMolecule to answer specific drug discovery questions.
Accessing PlayMolecule
There are several ways to interact with PlayMolecule.
Graphical UI
A powerful viewer to interact with and visualize 3D molecular sructures and data analysis results. Available as local installation or as web app.
Python API
Access and execute all applications programmatically using a powerful Python API. PlayMolecule app containers appear as simple python functions.
Command Line
Execute each application from the command line.
PlayMolecule Services
We can tailor PlayMolecule to your specific research needs or use it for you on our computing infrastructure to answer drug discovery questions.
System preparation
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.
Parameterize small molecules with quantum-level machine learning.
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In-Silico Assays
Study the Conformational Landscape of Proteins and Ligands
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 methods.
Determine fragment binding to pockets and cryptic pockets using a library of over 150 moieties.
Analyze protein-ligand interactions.
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