EARLIER this year, Optibrium and Cresset announced a ‘technology exchange’, which has now manifested in the first practical collaboration between the companies. The latest version of Optibrium’s compound identification software, StarDrop 5.2, includes a module to access Cresset’s 3D compound modeller FieldAlign.
StarDrop helps identify compounds by integrating experimental and predicted data using a multi-parameter approach to data analysis. Its Glowing Molecule visualisation technique gives instant feedback on a compound’s predicted properties, and can be extended with plug-in modules to predict key ADME (Absorption, Distribution, Metabolism, and Excretion) properties and P450 metabolism.
FieldAlign gives insight into the biological activity and properties of molecules, with molecular design tools that allow multiple compounds to be compared in their bioactive conformations.
StarDrop 5.2 also includes a new tool for automatic R-group analysis. This analyses a chemical series to visualise the impact of variations to R-groups, linkers, atoms, or fragments, in order to help chemists identify new optimisation strategies.