PlayMolecule

PlayMolecule® is a physics and AI-based virtual environment for drug discovery developed by Acellera. It integrates simulations, artificial intelligence, and data to uncover new insights across the full small molecule drug discovery workflow. The platform is designed for researchers and organisations seeking a comprehensive, computationally rigorous environment to accelerate the identification and optimisation of drug candidates.

PlayMolecule® supports a broad range of capabilities including protein, membrane, and small molecule preparation, target profiling and druggability assessment, virtual screening and binding mode validation, de-novo and decorative library design, and relative binding affinity predictions. It is accessible via a graphical user interface, a Python API, and the command line, and can also be delivered as a managed service on Acellera's own computing infrastructure.

Access Modes

• Graphical UI: A powerful viewer for interacting with and visualising 3D molecular structures and data analysis results, available as a local installation or as a web application.
• Python API: Programmatic access to all applications, with PlayMolecule app containers exposed as simple Python functions for seamless integration into existing workflows.
• Command Line: Direct execution of each application from the command line for flexible, scriptable use.
• PlayMolecule Services: Acellera can tailor PlayMolecule to specific research needs or operate it on their computing infrastructure to answer targeted drug discovery questions.

System Preparation

• Prepare protein structures by adding missing hydrogens, determining correct protonation states, and optimising hydrogen bond networks.
• Build and prepare membrane-containing systems for accurate receptor or diffusion simulations.
• Prepare small molecules for virtual screening or binding simulations.
• Parameterise small molecules using quantum-level machine learning methods.
• Related applications include SystemBuilder, MembraneBuilder, ProteinPrepare, AcePrep, and Parameterize.

In-Silico Assays and Conformational Analysis

• Predict and visualise binding sites using deep learning methods.
• Perform in-silico conformational and binding assays to fully characterise protein and protein-ligand binding using accurate physical methods.
• Determine fragment binding to pockets and cryptic pockets using a library of over 150 moieties.
• Analyse protein-ligand interactions in detail.
• Related applications include DeepSite, PlexView, CrypticScout, in-silico conformational analysis tools, and in-silico binding assay tools.

PlayMolecule® is available as a local installation or web application, and Acellera also offers a services model where the platform is used internally on their infrastructure to address specific drug discovery questions, making it suitable for organisations of varying computational resource levels.