Optibrium, developer of software solutions for drug discovery, announces an updated version of its StarDrop platform. StarDrop 5.2 features a plug-in module that provides users with access to Cresset’s FieldAlign technology, which offers a unique, 3-dimensional insight into the biological activity of their compounds. This is the first result of the technology exchange between Optibrium and Cresset announced earlier this year, and adds another tool to StarDrop that will enable chemists to understand the 3D structure activity relationship (SAR) of their chemistry in order to optimise their compounds.
Achieving a combination of potency with appropriate ADME and safety properties is essential to the discovery of high quality drug candidates. Optibrium’s StarDrop platform helps to identify compounds with a good balance of properties by integrating in silico and experimentally measured data using a unique multi-parameter optimisation approach, chemical space visualisation and intuitive data analysis. StarDrop’s interactive designer with Glowing Molecule visualisation guides the exploration of compound design strategies with instant feedback on the impact of changes on a compound’s predicted properties. These core features can be extended with plug-in modules to predict key ADME properties and P450 metabolism, build and validate robust QSAR models of in-house compounds and data, and automatically generate new, relevant compound ideas. The new FieldAlign module in StarDrop adds a powerful 3D view of compound interactions that will complement StarDrop’s existing 2D QSAR models.
FieldAlign provides a unique insight into the biological activity, properties and interactions of molecules. Using fields, biologically meaningful comparisons can be made that are not limited by two-dimensional structure. FieldAlign is a powerful molecular design and 3D SAR tool that allows the molecular fields of multiple compounds to be compared in their bioactive conformations. By highlighting both similarities and differences between molecules, FieldAlign shows where and how lead molecules bind to their protein target. This enables regions of active molecules that can be replaced, to be quickly identified, to perfect the design of a new lead compound. Furthermore, given the 3D structure of an active molecule and a series of 2D compound structures, FieldAlign will generate the best 3D alignment for the compounds, scored and ranked according to their field similarities with the known active. With this information, small compound libraries can be screened to look for novel series with greater structural diversity, and the design of focused libraries can be optimised for synthesis or initial screening.
Version 5.2 also introduces new enhancements of StarDrop’s core capabilities, in particular a flexible tool for performing automatic R-group analysis. This new feature analyses a chemical series to interactively visualise the impact of variations to R-groups, linkers, atoms or fragments on compound properties to help chemists to further understand the SAR of their chemistry and identify new optimisation strategies. StarDrop can also enumerate the full, combinatorial library to explore the properties of compounds that have not yet been synthesised and identify potential missed opportunities.