AI unlocks unparalleled efficiency gains in Flare™ V11, Cresset’s leading software solution for digital molecular discovery

10 December 2025 - Cambridge, UK; Cresset, a leading provider of digital molecular discovery solutions that combine cutting-edge science with AI/ML, announces the latest release of their flagship CADD platform, Flare. New AI features are complemented by significant advances in existing capabilities such as Flare FEP (Free Energy Perturbation).

Cresset is leading the digital transformation of chemistry workflows and enhancing productivity by leveraging AI technology within its digital molecular discovery solution, Flare. Used globally by researchers to accelerate small molecule discovery, Flare empowers users to discover, design and predict the biological activity of novel molecules more efficiently and effectively, reducing time and spend and boosting innovation in the drug discovery process. 

Flare V11 features AI generative chemistry technology, enabling researchers to generate new, diverse, drug-like molecules, while new AI Assistants unlock efficiency gains in the user experience and automate the creation of custom workflows.

Generative chemistry is revolutionizing drug discovery, using AI to efficiently explore entirely new areas of chemical space in the search for novel molecules. Flare’s generative chemistry integration layer MolGenAI, combines the power of AI with Flare’s robust physics-based molecule ideation and evaluation. Existing generative AI models can be re-trained to orient molecule generation towards the biological target of interest, saved, reused and shared, driving significant efficiency gains. The result is focused generation of new molecules that are both relevant and useful. 

New AI Assistants in Flare enhance productivity and increase accessibility by simplifying complex processes. From answers to “how to” questions, to explanations of the theory behind the scientific methods; they act as personal assistants, guiding molecular modeling tasks. The coding Copilot automates code writing via natural language commands, enabling researchers without programming expertise to create custom extensions and workflows.

With the adoption of generative chemistry and exploration of ultra-large chemical space, researchers are now working with more data sets than ever before. With enhancements to the Flare architecture, researchers can seamlessly work with tens of thousands of ligands and hundreds of proteins in Flare responsively and reliably.

Amongst many other updated features, Flare FEP (Free Energy Perturbation) has been significantly enhanced in this release. FEP in Flare V11 delivers increased speed and usability, and broader domain of applicability, with the capacity to incorporate larger and more complex molecules into FEP studies.

Flare V11 realizes a step change in digital molecular discovery, leveraging AI to enhance innovation and productivity and empowering researchers with actionable insights to make data-driven decisions with confidence. 

Sofia Bariami, Product Manager, Cresset, commented: “We’re excited to introduce new AI-enriched features which will be transformational in generating novel molecules as well as building and sharing customized workflows, helping users at all experience levels. Each Flare release is shaped by two priorities: bringing new science and innovation to the platform and making everyday use smoother and more intuitive. Many of these improvements are inspired by feedback from our community. In the fast-paced world of drug discovery, efficiency gains are key and introducing these new technologies into our trusted platform equips researchers with cutting-edge tools to help them solve complex problems efficiently.”

Read the full release announcement with details of the new features available in Flare V11.