Seamless link between 2D and 3D structure-activity relationships

11th March 2016

Posted By Paul Boughton

Optibrium, a developer of software for small molecule drug discovery and optimisation, has announced the launch of version 6.3 of the StarDrop platform.

The release introduces a new module providing seamless access to best-in-class structure-based design technologies, based on BioSolveIT’s SeeSAR package, and follows the companies’ recently announced collaboration.

The addition of intuitive visualisation of 3-dimensional (3D) protein-ligand interactions to StarDrop results in a fully integrated environment for analysis and visualisation of compound data, coupled with a comprehensive range of ligand- and structure-based design capabilities that guide the optimisation of high-quality compounds.

The new SeeSAR module for StarDrop provides a state-of-the-art and scientifically rigorous approach to understanding the binding of compounds in their protein targets in 3D. Users can import ligand and protein structures, derived from crystal structures or predicted with any docking software, and visualise the key interactions driving potency. This is seamlessly linked to StarDrop’s chemoinformatics methods based on 2-dimensional (2D) compound structure and its unique Card View approach to interpreting the resulting structure-activity relationships (SAR). This combination enables chemists to better understand and rationalise the SAR within their project chemistry. StarDrop’s suite of predictive modelling and de novo design capabilities guide further improvements in a truly multi-parameter optimisation environment.

In addition to the new module, StarDrop 6.3 will also bring further enhancements to its existing capabilities, including powerful chemical sub-structure searching, an interactive designer for StarDrop’s Card View and updates to both the Derek Nexus module for toxicity prediction and the BIOSTER database of precedented chemistry transformations.







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