Virtual Twin Experiences for Drug Discovery

A Virtual Twin is more than just a digital replica of a molecule or biological system. It's a comprehensive computational model that incorporates real-world data, physics-based simulations and AI-driven predictions to accurately represent the behavior and properties of potential drug candidates throughout their development lifecycle. This allows researchers to test hypotheses and optimize compounds before physical synthesis.

Physics-based methods involve computational techniques that rely on the fundamental laws of physics to simulate and analyze complex systems. These methods often use mathematical models grounded in physical principles to predict how a system will behave under various conditions. They are commonly used in fields like drug discovery, materials science, engineering, and fluid dynamics, providing accurate insights into performance and behavior at an atomic level. These include quantum mechanics, molecular dynamics, particle dynamics, solvation thermodynamics, etc.

Generative AI accelerates drug discovery by designing new molecular structures, predicting drug-target interactions, and optimizing compounds faster than traditional methods. It enhances de novo drug design, explores novel chemical spaces, and improves predictive modeling, reducing costs and increasing success rates.

Combining Generative AI with physics-based methods enhances the capabilities of both approaches. GenAI can analyze vast datasets, identify patterns, and generate new designs or solutions. Physics-based methods ensure these outputs are feasible, reliable, and grounded in real-world physics. This combination leads to more efficient design processes, improved predictive accuracy, and the ability to explore broader solutions, ultimately accelerating innovation and development in various fields, including drug discovery.

Companies can engage with BIOVIA through customized contract research agreements. The process begins with discussing therapeutic areas, project goals, and required AI-driven modeling solutions. BIOVIA ensures a confidential, outcome-focused partnership where clients retain full intellectual property rights. Contact us at BIOVIA.Services.CR@3ds.com to learn more.

At its core, a digital twin offers a dynamic, data-driven reflection of a physical asset, primarily for monitoring and analysis. A virtual twin, however, represents a more advanced and interactive environment, enabling users to actively design, simulate, and optimize complex scenarios and entire lifecycles, moving beyond mere mirroring to predict and innovate.