Explore the relationship between properties and structure
The Glowing Molecule visualisation highlights the regions of your compounds which have the greatest influence on predicted properties. This guides the optimisation of compounds with improved properties.
Advanced, non-linear modelling
StarDrop’s Designer guides the re-design of your compounds and enables you to interactively explore the impact of structural changes on your compound’s predicted properties. The Glowing Molecule links the structure-activity relationships captured by advanced, non-linear modelling techniques with the structure of your compound, so that you can easily visualise the regions of your compound having the greatest impact on a property. This aids your interpretation of predictive models to guide the design of improved compounds.
The Glowing Molecule is generated by
- Models in the ADME QSAR module
- Structural alerts from the Derek Nexus module
- Models of your chemistry built with the Auto-Modeller module
- Scoring Profiles
Take a look at Matt Segall’s poster explaining the Glowing Molecule called “Opening the ‘Black Box’: Interpreting in Silico Models to Guide Compound Design”.
With its comprehensive suite of integrated software, StarDrop™ delivers best-in-class in silico technologies within a highly visual and user-friendly interface. StarDrop™ enables a seamless flow from the latest data through predictive modelling to decision-making regarding the next round of synthesis and research, improving the speed, efficiency, and productivity of the discovery process.