Biotherapeutics Design and Optimization
Combine the Power of AI with Physics-Based Workflows for Next-Generation Biologics
Advance Biologics Discovery with AI and Molecular Modeling
Precision and speed are critical in today’s fast-evolving landscape of biological therapies. AI-driven methods transform how researchers approach complex tasks and accelerate discovery to find novel therapeutics. By integrating cutting-edge AI models — AlphaFold2/OpenFold, RFDiffusion, and ProteinMPNN family of models — Discovery Studio Simulation on 3DEXPERIENCE® platform empowers molecular modelers and computational biologists to move from ideation to optimized lead candidates with increased efficiency, identifying the best biotherapeutics candidates faster at reduced costs.
As a Software-as-a-Service (SaaS) application, Discovery Studio Simulation allows easy access to the power of these methods without the need for expensive hardware or technical expertise. Through its user-friendly interface, users can combine deep learning with physics-based modeling in a unified workflow, effortlessly navigating complex computational tasks that require high-performance computing.
Generative Biologics Design on 3DEXPERIENCE
Discovery Studio Simulation now offers access to RFDiffusion for designing new protein scaffolds incorporating a known motif, and the ProteinMPNN family of models for generating novel protein sequence libraries for a given structure. Together with AlphaFold2/OpenFold, these models expand BIOVIA’s ever-growing suite of powerful AI-driven solutions on the 3DEXPERIENCE platform, helping computational biologists explore a larger biological space for the discovery of novel biotherapeutics.
Structure Prediction with Artificial Intelligence
Discovery Studio Simulation offers OpenFold for monomer structure prediction and AlphaFold2 for multimer structure prediction on the 3DEXPERIENCE platform. By combining these models with physics-based approaches in a single application, Discovery Studio Simulation allows scientists to refine their AI-generated structures with molecular dynamics simulations and follow downstream workflows for optimizing their lead candidates, such as virtual screening via docking, sampling conformational states with enhanced sampling molecular dynamics, or studying protein formulation properties.
Complete Physics-based Workflows for Biotherapeutics Discovery
Discovery Studio Simulation is an all-in-one molecular modeling solution that offers flexibility and versatility for the design and optimization of high-quality biotherapeutics. By supporting researchers from structure prediction to epitope mapping, affinity maturation, humanization, solubility prediction, and excipient formulation, it provides complete in silico workflows with best-in-class computational methods. With Discovery Studio Simulation, researchers focus on candidates most likely to succeed in the clinic, accelerate timelines, reduce costs, and streamline the traditionally labor-intensive process of biotherapeutics discovery.
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FAQ about Biotherapeutics Solutions
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.
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