Discovery Studio Simulation

Discovery Studio Simulation brings generative AI and physics-based modeling together into one unified environment. While many tools focus on either AI-driven design or simulation, Discovery Studio Simulation combines both, allowing chemists and biologists to generate novel candidates quickly with AI, and then rigorously validate them using proven physics-based methods, such as molecular docking, molecular dynamics simulations, and many others. This combination helps teams move faster with confidence in their designs, and for organizations to save time and costs associated with the drug discovery process.

Discovery Studio Simulation is a multimodal solution that supports both small-molecule and biotherapeutic workflows.

• Computational chemists can perform virtual screening, docking, free energy calculations, and ADMET prediction to accelerate hit-to-lead optimization.
• Computational biologists can design and optimize proteins, antibodies, and other biotherapeutics, from amino acid sequence to developability with integrated workflows.

Discovery Studio Simulation eliminates the need to switch between multiple software tools or command-line executables, manual work, supporting seamless end-to-end discovery workflows.

Discovery Studio Simulation offers easy access to AI models through built-in protocols to accelerate candidate design:

• Structure prediction from sequence (e.g., AlphaFold/OpenFold-based methods)
• Rapid exploration of chemical and biological space
• Generative design of protein binders (RFdiffusion, ProteinMPNN)

These AI-generated designs are then refined and validated using physics-based molecular modeling and simulation methods.

AI excels at speed and novelty, while physics-based methods provide accuracy and scientific validation. Discovery Studio Simulation offers built-in protocols, allowing scientists who are not experts at computational science or AI to benefit from these advanced technologies. By combining both, scientists can:

• Explore more design options faster
• Identify and eliminate poor candidates earlier
• Prioritize high-quality compounds and biologics
• Make better-informed decisions before synthesis or experiments

This approach helps lower attrition and improve candidate quality, shortening discovery cycles, lowering costs, and increasing success rates in clinical development.

As a SaaS solution with built-in protocols, Discovery Studio Simulation allows scientists who are not experts at computational science or AI to benefit from these advanced technologies. Guided, integrated workflows and its user-friendly interface make it easy for non-experts to apply complex computational methods within real research scenarios.

As a SaaS application on the 3DEXPERIENCE platform, Discovery Studio Simulation is a platform for drug discovery that offers:

• Scalability on demand (including GPU-powered tasks)
• No infrastructure, IT or hardware management
• Automatic updates throughout the year with the latest scientific methods
• Secure, centralized access from anywhere

This allows discovery teams to focus on science.

Users also have access to:

• BIOVIA community and knowledge resources
• Documentation and guided workflows
• Regular updates, multiple times a year, with new features and scientific advancements

This ensures teams can quickly adopt and continuously expand their capabilities.

Yes, absolutely. Discovery Studio Simulation on the 3DEXPERIENCE platform enables real-time collaboration across teams and disciplines:

• Share models, data, and data analysis seamlessly
• Maintain full data traceability
• Connect discovery with downstream development workflows

This ensures better alignment and faster decision-making across the R&D pipeline.

Built on the 3DEXPERIENCE platform, it integrates with a broader scientific ecosystem:

• Data management and traceability with a universal materials management system
• Experiment planning, execution and data analysis via Electronic Lab Notebook integration
• Collaboration across discovery, development, and manufacturing through the only end-to-end R&D platform for life sciences

This creates a continuous digital thread from molecule to manufacturing.

Many professional drug discovery tools offer entry-level versions for visualization and basic data analysis. For example, BIOVIA Discovery Studio Visualizer is available as a free download and provides a user-friendly interface for viewing 3D molecular structures and performing basic tasks. While Discovery Studio Simulation, the full SaaS solution for drug discovery requires a license for advanced computational capabilities, the Visualizer remains a widely used and accessible tool within the scientific community.