PlayMolecule™ AI
AI Co-Scientist for Drug Discovery
PlayMolecule AITM is the first computational infrastructure for agentic superintelligence in molecular design.
Our foundational technology is already trusted by 18000+ researchers worldwide, as well as industry leaders.
A Strategic Platform for R&D Leadership
Automate R&D reasoning and execution
Shift from a costly single-crafted molecule approach to scalable, data-driven discovery.
Make faster DMTA from weeks to hours
Slow, costly Design-Make-Test-Analyze cycles become efficient, automated iterations.
Augment human scientists skills
Discovery is bound to talent, hard to hire and retain. Push the barrier from talent-bound to compute-bound.
PlayMolecule™ Tools: Your Integrated AI Drug Discovery Platform
We've built and validated a full suite of computational tools, all unified under our natural-language AI interface.
Data Search and Comprehension
Obtain rapid, verifiable answers from both public and proprietary data sources.
Example Prompt:
"Based on the literature, compare the binding pockets of D3R and D2R and summarize the main structural feature that could be exploited for ligand selectivity."
Proprietary Hit Discovery Pipeline
Screen vast chemical spaces and identify promising lead candidates.
Example Prompt:
"This is the SMILES code of a potent ITK inhibitor:
C[C@@H]12Cc3[nH]nc(C(=O)Nc4cnn([C@H](c5ccccc5)
[C@H])5CCCCS5(=O)=O)c4)c3C[C@@H]1C2(F)F
[C@H])5CCCCS5(=O)=O)c4)c3C[C@@H]1C2(F)F
Search the top 100 compounds similar to it."
Lead Optimization & Generative Design
Leverage cutting-edge methods including Free Energy Perturbation (FEP/RBFE) and generative AI to design and refine potent drug candidates.
Example Prompt:
"Rank my list of ligands based on binding affinity via RBFE, targeting TYK2."
Molecular Dynamics & Structural Biology
Perform molecular dynamics simulations to understand protein flexibility, ligand binding kinetics, and allosteric effects.
Example Prompt:
"Build a 200x200 POPC membrane, build the complex system with my protein (3P0G) and the membrane oriented. Set-up the system and run it for 100 ns"
Plans
Academic
Open
Features:
- Core Platform Access
- Access to Public Data
- Limited, Shared GPU Compute Resources
- Limited PlayMolecule Tools
- Community Support
Try it now
Industry
Enterprise
Features:
- Core Platform Access
- Proprietary Data Integration
- On-Premise or Private Cloud Deployment
- Full Suite of PlayMolecule CADD Tools
- Dedicated Scientific Liaison and Support
Let's talk
Science
Access the latest publications supporting our platform.
Speak to a Protein: An Interactive Multimodal Co-Scientist for Protein Analysis.
Navarro, C., Torrens, M., Thölke, P., Doerr, S., & de Fabritiis, G.
arXiv preprint, 2025
QuantumBind-RBFE: Accurate Relative Binding Free Energy Calculations Using Neural Network Potentials.
Sabanés Zariquiey, F., Farr, S. E., Doerr, S., & de Fabritiis, G.
Journal of Chemical Information and Modeling, 65(8), 4081–4089, 2025
FAQs
What is included in an Enterprise plan?
Enterprise plans are an all-inclusive solution tailored to your team. They typically include dedicated compute resources (on-premise or private cloud), full access to our entire platform of AI Drug Discovery Tools, our proprietary data integration services, team-wide licensing, and a dedicated scientific liaison for onboarding and support.
How will you help my team get started?
We partner with you to ensure success. Every Enterprise plan includes dedicated onboarding sessions led by our scientific liaisons. We'll work directly with your team to integrate your workflows and data. You'll have a direct line for both technical support and scientific consultation to help you get the most out of the platform for your specific R&D targets.
What are "Data Integration Services"?
Our team helps you securely connect your proprietary datasets (e.g., experimental results, compound libraries, genomic data) to our platform, ensuring the AI models can work effectively with your specific information.
How secure is my data?
Data security is our top priority. Our cloud plans use industry-best encryption and security protocols. For maximum control, our Enterprise plan offers an on-premise solution where your data never leaves your infrastructure.
