Cresset launches Flare V12 to speed FEP-driven drug design

Cresset has released Flare V12, an updated computer-aided drug design platform aimed at making Free Energy Perturbation faster and easier to use in drug discovery. The release targets a major bottleneck in lead optimization: deciding which molecules to synthesize and test when time and lab capacity are limited. Why it matters: - Drug discovery teams often have more design ideas than they can synthesize and test. - Flare V12 is designed to make Free Energy Perturbation, or FEP, more practical for that decision-making process. - Faster FEP calculations can help teams prioritize compounds earlier and reduce unnecessary synthesis. What happened: - Cresset released Flare V12, a new version of its computer-aided drug design platform for discovery, design and optimization of small molecules. - The company said the update focuses on improving access to FEP in drug discovery. - Cresset also made a product page available for more information: Flare FEP . The details: - Flare V12 introduces a new simulation engine and workflow aimed at cutting calculation times by more than 50% versus the previous version, while maintaining predictive performance. - FEP in Flare V12 expands support for complex chemical transformations used in medicinal chemistry. - Ring-breaking transformations now support scaffold hopping, cyclizations and ring-size modifications in a single step. - The release adds Replica Exchange for broader conformational sampling. - The release also adds Grand Canonical Monte Carlo during the production phase for improved water sampling, especially in buried binding sites. - Flare V12 extends molecular dynamics capabilities to covalent ligands, non-standard amino acids and post-translationally modified proteins. - Enhanced parameters for those systems are calculated automatically and used in the simulation. Between the lines: - The update is aimed at moving FEP beyond specialist simulation teams and into routine drug discovery workflows. - That matters because the biggest bottleneck in many programs is not identifying ideas, but narrowing them to the few worth making. - Cresset is positioning Flare as a broader molecule design platform, not just a standalone FEP tool. - Tim Cheeseright, Cresset’s CEO, said the goal is to make FEP faster, easier to use and applicable to a wider range of chemistry so teams can prioritize compounds with more confidence. What’s next: - Cresset says Flare V12 should help discovery teams evaluate more compounds and improve throughput. - The company expects the release to support better compound progression decisions before synthesis. - Broader adoption will likely depend on whether the speed gains and expanded chemistry support hold up in real-world workflows. The bottom line: - Flare V12 is Cresset’s push to make accurate FEP calculations faster, more flexible and usable in everyday drug discovery decisions.