StarDrop and Plexus integration: Guiding high quality library design

presentation · 4 years ago
by Matthew Segall (Optibrium)
JChem Web Services Plexus 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.

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