Biotherapeutics Design and Optimization

Biotherapeutics, also known as biological therapies or biologics, are derived from living organisms. They include monoclonal antibodies, antibody-based therapies (e.g., antibody drug conjugates, bispecifics), vaccines, cell and gene therapies, and more. Biotherapeutics are typically larger and more complex than traditional small-molecule drugs. Because of their higher specificity and ability to target complex pathways, biotherapeutics are used to treat many more complex diseases, such as cancer, autoimmune disorders, or neurological conditions.

Discovery Studio Simulation is a SaaS application available on the 3DEXPERIENCE platform that allows users to combine deep learning with physics-based modeling for drug discovery in a user-friendly interface. It provides methods for protein structure prediction, molecular dynamics (MD) simulations, epitope mapping, humanization, and more. This comprehensive platform supports researchers throughout the biotherapeutics discovery and optimization, reducing costs and accelerating timelines.

In addition to long established, market leading homology modeling algorithm MODELER, Discovery Studio Simulation offers Nobel-Prize winning AI model AlphaFold2 for predicting multimer structures. Dassault Systèmes is also a member of OpenFold Consortium and offers OpenFold for monomer structure prediction. Users can combine these models with MD simulations, to refine their AI-generated structures, and/or support downstream workflows, such as docking, conformational sampling, and protein formulation studies to optimize their lead candidates.

Yes, as a SaaS application, Discovery Studio Simulation eliminates the need for expensive hardware or extensive technical expertise. Its cloud-based interface provides seamless access to high-performance computing, enabling researchers to perform complex tasks effortlessly.

The platform supports a range of workflows essential for biotherapeutics research and process development, including:

• Protein structure prediction
• Epitope mapping and affinity maturation
• Humanization of antibodies
• Solubility prediction and excipient formulation
• Protein-protein interaction analysis and docking.

By integrating AI and physics-based modeling, Discovery Studio Simulation streamlines the discovery of biotherapeutics. It helps researchers identify the best candidates before they move to experimental testing. As a result, teams can reduce the time and costs associated with biotherapeutics discovery.