Computational chemistry and software company Cresset has released Flare V12, a new version of its computer-aided drug design solution. The solution aids in discovery, design and optimisation of small molecules.
“The core challenge in discovery is deciding which compounds to make when synthesis is expensive and timelines are tight,” said Cresset CEO Tim Cheeseright.
“FEP has the potential to bring clarity to those decisions, but historically it has been difficult to apply consistently. With Flare V12, we have focused on making these methods faster, easier to use and applicable to a much broader range of chemistry so teams can prioritise compounds with greater confidence and reduce unnecessary synthesis.”
Flare V12 aims to improve access to Free Energy Perturbation (FEP) in drug discovery. FEP is used to predict how strongly drug candidates bind to their targets, helping to guide compound selection.
Despite FEP’s accuracy, researchers are often unable to adopt it due to computation costs, usability barriers and challenges in modelling complex chemical transformations.
By introducing a new simulation engine and workflow design, Flare V12 can cut calculation times by over 50% compared to its previous version while maintaining predictive performance.
Flare V12 also provides expanded support to complex chemical transformations commonly investigated in medicinal chemistry.
The updates of the Flare V12 enable it to become a more practical part of routine drug discovery workflows.
