Docking to Simulation in 1 Click
No coding, no setup, no headache.
Request Early Access
No coding, no setup, no headache.
Easy, fast, instant results
Drop your protein and ligand files
Choose between AI or traditional docking
Run fast Molecular Dynamics simulations online
Advanced molecular simulation tools - accessible through your browser
Advanced molecular docking with pre-trained AI models that accelerate ligand pose identification.
Molecular dynamics simulations that run on H100 GPUs providing 10x faster results for drug discovery.
Interactive 3D visualization and analysis tools that let you explore results immediately without additional software.
See how SimAtomic simplifies molecular simulation
| Feature | SimAtomic Platform | Traditional Approach |
|---|---|---|
| Setup Time | 1 minute | Hours to days |
| Technical Expertise | No coding required | Programming & command line |
| Software Installation | ✓ Browser-based | ✗ Complex installations |
| AI Enhancement | ✓ Choose between AI models | ✗ Black box approach |
| Compute Resources | Elastic GPU scaling | Fixed hardware limits |
| Pricing Model | Fixed subscription + pay per compute | Expensive annual licenses |
| Cost Efficiency | ✓ Pay only for resources used | ✗ Pay whether you use it or not |
| Scalability | ✓ Scale up/down instantly | ✗ Limited by hardware |
Need more than the platform offers? We also provide custom solutions
Custom machine learning models and software solutions tailored to your specific drug discovery needs, including new feature development for your workflows.
Deploy SimAtomic's platform within your secure environment. We handle the complete setup and integration with your existing infrastructure.
Expert training and strategic guidance on integrating molecular simulation and AI into your drug discovery pipeline and research workflows.
Ingrid Barbosa-Farias, CEO & Founder
SimAtomic was founded to address the critical computational bottlenecks facing pharmaceutical drug discovery. With extensive experience in small molecule drug discovery, AI and software development, our team bridges the gap between cutting-edge AI/ML technologies and practical drug discovery applications. Our team members have worked directly in stem cell research, high-throughput microfluidics, and DNA-encoded libraries, giving us deep insight into the computational challenges pharma companies face when integrating advanced tools into their pipelines.
SimAtomic combines academic rigor with industry practicality, supported by a network of experts in AI, molecular dynamics simulation, and pharmaceutical development. We deliver enterprise-grade solutions that integrate seamlessly into existing drug discovery workflows.