StarDrop and Plexus integration: Guiding high quality library design
StarDrop guides the design and selection of high quality compounds in drug discovery using unique approaches such as Probabilistic Scoring and the Glowing Molecule™ to combine experimental and predicted data and achieve true multi-parameter optimisation. These are integrated in a highly visual environment, including StarDrop’s innovative Card View™ that helps to quickly understand the relationships between compounds and their data to guide further optimisation.
StarDrop’s core capabilities can be supplemented through a suite of optional plug-in modules, including: predictive models for key ADME properties, toxicity and P450 metabolism; automatic QSAR model generation and validation; 3D SAR; and de novo design.
In this presentation, we will describe the integration of StarDrop with ChemAxon’s Plexus platform to provide a seamlessly integrated workflow and user interface enabling the use of Plexus for scaffold- and reaction-based enumeration of compound libraries. These are returned as data sets within StarDrop for detailed analysis, visualisation and selection of compounds with a balance of the properties required for success.