Enamine screening collection
StarDrop users who have licensed the Surflex eSim3D module can freely download prepared virtual screening collections for use in StarDrop. Enamine’s commercially available screening…
In this example, we will use the Sensitivity Analysis tool in StarDrop’s MPO Explorer module to check if the ranking of compounds in a data set is sensitive to any of the criteria or importance values in a scoring profile.
This is important to consider because, if the compounds we would choose are very sensitive to a property criterion, we should carefully consider if this criterion is appropriate to avoid missing potentially valuable opportunities.
This analysis can also help to determine if different values for a criterion would have an impact on the strategy for a project, for example if there is a disagreement regarding the most appropriate criterion to use. If the ranking of compounds is essentially unchanged within a reasonable range of values, this means that the scoring profile can be used with confidence that the ultimate selection will be robust to the chosen criteria.
To try this example yourself, download the example project file and follow the step-by-step guidelines.
Please note that the tutorial explores core features of StarDrop and the MPO Explorer module. If you don’t have access to StarDrop and would like to arrange a trial, please email us at info@optibrium.com
StarDrop users who have licensed the Surflex eSim3D module can freely download prepared virtual screening collections for use in StarDrop. Enamine’s commercially available screening…
StarDrop users who have licensed the Surflex eSim3D module can freely download prepared virtual screening collections for use in StarDrop. MolPort’s commercially available screening…
StarDrop users who have licensed the Surflex eSim3D module can freely download prepared virtual screening collections for use in StarDrop. eMolecules‘ commercially available screening…