Small Molecule Therapeutics Design
The Only Solution that Combines AI/Machine Learning, Physics-based 3D Molecular Modeling and Lab Informatics in a Single Environment
Identify High-Quality Small Molecule Drugs Faster
Drug discovery requires a multidisciplinary approach. BIOVIA’s end-to-end integrated solutions for Small Molecule Therapeutics Design are built over 30 years of expertise in research informatics, physics-based molecular modeling and simulation, and lab informatics. They facilitate collaboration across multidisciplinary research teams to design, discover and develop small molecule drugs faster at reduced costs.
A Scalable Cloud Solution
BIOVIA's solutions for Small Molecule Therapeutics Design are available as Software-as-a-Service (SaaS) applications, seamlessly integrated on the 3DEXPERIENCE platform. They can accommodate the research needs of both small teams and large pharmaceutical organizations, with the ability to:
- Quickly deploy the newest solutions without hardware or IT investment
- Customize data-driven workflows focused on unique requirements of individual research projects
- Incorporate unique custom or third-party models, algorithms, and data sources.
From Virtual Design to Lab Synthesis
BIOVIA streamlines drug discovery by seamless integration of virtual lead identification and optimization methods with your own experimental design/testing in the lab:
- Make predictions on “what to make next” using active learning
- Democratize access to predictive models for increased efficiency
- Ensure data integrity, security, traceability, and consistency throughout the drug development lifecycle.
State-of the-art Science with AI and Machine Learning
- Model Building
- Modeling and Simulation
- AI-driven Drug Design
- Retrosynthesis
Build ML models easily, with your own lab data
Providing an easy to use, interactive user interface, BIOVIA Machine Learning Workbench facilitates high-quality model building for researchers with little or no data science background. These models are then used in BIOVIA Generative Therapeutics Design experiments to optimize lead compounds.
Orchestration of model training on a recurrent basis or when new data becomes available helps identify the best drug candidates, leveraging all assay data for improved predictive modeling.
Combine AI and physics-based modeling for drug discovery
BIOVIA Discovery Studio Simulation allows molecular modelers to build 3D pharmacophore and docking models, which then can used in BIOVIA Generative Therapeutics Design for enhancing the quality of the lead compounds. Users also have access to the premier high throughput docking algorithm GOLD from the Cambridge Crystallographic Data Centre (CCDC) with no additional license requirement.
Discovery Studio Simulation now includes OpenFold/AlphaFold AI models for structure prediction, in addition to validated physics-based, long-validated homology modeling algorithm MODELER.
Reduce expensive real-world testing with generative AI
BIOVIA Generative Therapeutics Design (GTD) automates the virtual creation, testing and selection of novel small molecules with generative AI to design. It improves lead quality using multiparameter optimization (MPO) strategies that simultaneously address complex target product profiles (TPPs).
GTD seamlessly integrates NVIDIA MolMIM NIM, a specialized inference microservice within the NVIDIA BioNeMo platform designed for small molecule generation, optimization, and embedding. By combining MolMIM with chemistry-based generative methods and iterative active learning cycles, chemists can expand the chemical space and determine which designs are most likely to succeed experimentally, shortening development timelines and saving millions of research dollars per program.
Facilitate Retrosynthesis with Machine Learning
The BIOVIA Reaction Planner facilitates retrosynthetic analysis for medicinal chemists by using database exploration and machine learning. Scientists can identify optimal synthesis routes for a target molecule and improve the success rates of downstream experimental work, saving time and resources and increasing efficiency.
Compared to manual synthetic planning, BIOVIA Reaction Planner can divide the retrosynthetic analysis by 2-10x, depending on the complexity of the target molecules, saving dozens of hours in each drug discovery project.
Harness the Power of AI-Ready Data
- Data Insights
- Connected Data
Gain Insights from Data
Make fast, informed decisions on which compounds to synthesize for testing.
With BIOVIA Insight, scientists can visualize, analyze, and browse molecular data proposed by Generative Therapeutics Design in detail, together with calculated properties and experimentally derived data, and can compare chemical structures, properties or other custom visualizations, while collaborating seamlessly with other team members.
Connect to Real World Data
BIOVIA Scientific Notebook and BIOVIA Materials Registration help improve efficiency and team productivity by leveraging existing knowledge, universal representation of materials, and bridging the gap between discovery and downstream activities.
They support many steps in Small Molecule Therapeutics Design, including:
- The planning of experiments
- The registration of virtual compound ideas
- The capture of chemical reactions and synthesized compounds as lots
- Determining whether the virtually designed compounds already exist as real compounds in team’s inventory
Start Your Journey
The world of Small Molecule Therapeutics Design is changing. Discover how to stay a step ahead with BIOVIA
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