In our latest release, we're unveiling transformative new features that will redefine your approach to molecular design. Not only can you now effortlessly generate core-hops in TandemGen, but we're also introducing an innovative technique known as Core-Hopping Binding Free Energy (CBFE). This breakthrough allows for the prediction of binding potency across larger transformations, revolutionizing the applicability of FEP calculations. Get ready to explore new chemical space with unparalleled precision and efficiency with TandemViz 2.5.0.
Introducing our latest innovation: Core-Hopping Binding Free Energy (CBFE) in TandemFEP! With this new addition to TandemViz we are enabling the prediction of binding potency across structurally dissimilar molecules. CBFE combines the precision of absolute binding free energy (ABFE) with the affordability of relative binding free energy (RBFE) calculations. It's a game-changer! Access this cutting-edge tool in TandemViz by specifying the FEP type for each edge in the TandemNetMap task.
Introducing core-hopping in TandemGen! In traditional lead optimization, small tweaks are common, but for substantial enhancements or navigating IP barriers, larger modifications or complete core replacements may be necessary—enter core-hopping. With TandemGen, this process becomes effortlessly accessible. Simply upload your reference molecule, select the core, and watch as hundreds of new ideas are quickly generated.
We're thrilled to introduce a new property you can use in TandemGen: the synthetic accessibility score. Now, for all enumeration techniques, you can leverage this powerful descriptor to streamline your compound selection process by eliminating harder-to-synthesize compounds.
Ready to experience the future of durg discovery firsthand? Don't hesitate to reach out and request a complimentary 2-week trial of TandemViz. And remember, what you've seen here is just the beginning. Stay tuned as we continue to unveil even more exciting features in TandemViz.