Join us for an in-depth look at the latest innovations in Flare™ V13, the new release of Cresset’s molecular design platform. Discover how the new AI Client provides a more intuitive way to work with Flare, while new scientific methods extend its capabilities across AI-driven molecule generation and physics-based FEP calculations.
Combined with Cresset’s industry-leading 3D molecular modeling technology, these new capabilities enable researchers to make smarter design decisions earlier in the drug discovery process.
This webinar will demonstrate our enterprise-ready AI Client enabling you to bring natural language into your discovery workflows. The AI Client connects to an AI provider of your choice, and we’ll show how by simply describing what you want to achieve, the AI Client can execute instructions directly within the current Flare project. Use it to set up and run calculations, generate scripts, analyze and summarize results, get suggestions for next steps, and much more.
We’ll also showcase the new Spark AI functionality, which combines state-of-the-art generative chemistry with Cresset’s patented 3D technology to identify novel bioisosteric R-group replacements beyond traditional fragment databases.
We’ll also explore enhancements to MolGenAI, including new 3D Similarity and Docking Score retraining options that guide molecule generation toward desired electrostatic, shape, and binding characteristics from the outset. Learn how these advances enable the generation of molecules with improved alignment to project goals while maintaining critical molecular interactions.
In addition, we’ll cover the latest improvements to Relative FEP, including enhanced sampling through Terminal Flip Monte Carlo moves, new Boresch ghost modifications, and expanded diagnostic tools designed to improve accuracy, convergence, and troubleshooting.
Whether you’re focused on lead optimization, de novo design, or predictive binding affinity calculations, this session will demonstrate how Flare V13 can help you move faster, explore further, and make better-informed design decisions throughout the molecular discovery process.
Federico Issoglio, Senior Pre-Sales Scientist
Federico Issoglio earned his Chemist title and Ph.D. while working in the fields of Protein Biophysics, Structural Biology, and Computational Chemistry. Over the course of 17 years in academia, he combined his expertise in experimental techniques with extensive experience in computational tools, contributing to research projects across several institutions worldwide.
In his current role as an Senior Pre-Sales Scientist at Cresset, Federico focuses on supporting customers to find the right solutions for their project, guiding them in the effective use of Cresset’s ligand‑based and structure‑based software solutions. His work emphasizes particularly on structure‑enabled methodologies, including advanced approaches such as Free Energy Perturbations (FEP), to help users achieve their scientific goals with confidence and precision.
- Computational chemists
- Medicinal chemists
- Drug discovery scientists
- Molecular modelers
- Scientists using AI for molecular design
- Researchers interested in free energy calculations and predictive modeling
- Generate novel R-Group ideas beyond known fragments
- Guide AI-powered new molecule generation with 3D molecular properties and docking information
- Improve confidence in Relative FEP predictions through enhanced sampling and diagnostics
- Accelerate lead optimization with integrated AI-driven workflows
Learn how Flare™ V13 combines AI-driven molecular design, advanced 3D similarity technology, and enhanced free energy calculations to help your team move faster, explore further, and discover better molecules with greater confidence.