Computer Aided Drug Discovery
PlayMolecule is a virtual environment for computable drug discovery where algorithms, data and computers are integrated to discover new knowledge.
- Protein and Small Molecule Preparation
- Library Design and Generation
- Virtual Screening
- Binding Mode Validation (MD)
- Data Storage
- Algorithmic Automation
Different Apps for Different Problems
Target Preparation and Inspection
- 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.
In-silico assays by molecular simulations
Study the conformational landscape of proteins and ligands using in silico methods.
- Build proteins and protein-ligand systems for simulation.
- Parameterize small molecules using quantum mechanics.
- 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.
Virtual screening and affinity predictions
Award-winning docking and binding affinity algorithms.
- Dock small molecules into protein pockets using different protocols: template docking, pharmacophoric restraints or free docking.
- Re-score your docked compounds using pharmacophore overlap or machine learning algorithms.
- Train your own model with your in-house data to then rescore your library of compounds.
There are several ways to interact with PlayMolecule. Choose the one that better fits your needs:
A powerful 3D viewer to interact and visualize all Acellera applications. Available as a local installation or as a web-app (requires Playmolecule Web Services).
Command line execution
Execute each application from the command line.
Python REST API (PMWS)
Restful interface for managing all application components and running them in parallel on your cluster. Access and execute all applications programmatically using a powerful Python API.
PlayMolecule apps can be integrated into Knime, Pipeline pilot, PyMol. Use PyMol as your interface to Acellera’s applications as plugins. Acellera can provide support into integrating our technology into your proprietary system.