SeeSAR pose – 3D analysis of virtual libraries
This worked example explores ways to assess and design compounds in 3D using the SeeSAR Pose module.
SeeSAR affinity – binding affinity and torsion angle analysis of virtual libraries
This worked example explores ways to assess the binding affinity of docked compounds.
Fast follower: optimising P450 metabolic stability
In this example we will explore the feasibility of pursuing a fast-follower for Buspirone, a 5-HT1A ligand used as an anti-anxiolytic therapeutic, which has a known liability due to rapid metabolism by CYP3A4.
R-group analysis
This example looks at R-group analysis of chemical series to identify key functionalities which influence potency.
MPO explorer: sensitivity analysis
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.
MPO explorer: automatically building a scoring profile with rule induction
In this example we will use the Profile Builder in StarDrop’s MPO Explorer module to derive a multi-parameter scoring profile, based on a CNS data set.
Guided multi-parameter optimisation of 2D and 3D SAR
This SeeSAR and ADME QSAR worked example uses a combination of 2D and 3D methods to understand and optimise a virtual library of Heat Shock Protein 90 (HSP90) inhibitors.
Automatic QSAR model building and validation
This example explores the application of the Auto-Modeller module to build a QSAR model of potency against the Muscurinic Acetylcholine M5 receptor, based on public domain Ki data. The resulting model is applied to novel compound to predict their properties and visualise the SAR.
Scaffold hopping with library enumeration
In this example, scaffold hopping with library enumeration, we are going to use the library enumeration feature in StarDrop’s Nova…
Phenaris Transporter models
This script provides the ability to run Phenaris’ transporter models and return the results directly into StarDrop. To use this tool, you will need…
MMV Antimalarial scoring profile
Medicines for Malaria Ventures (MMV) and Optibrium developed this property criteria and MMV Antimalarial Scoring Profile and represent their criteria for prioritisation of compounds.
R-group decomposition
StarDrop’s R-group analysis makes it quick and easy to explore the variation of properties by the substituents within a chemical series. This…
Customising your chart In StarDrop
To see some of the many ways you can customise your chart, by setting fonts and colours or adding grids…
Annotating your chart in StarDrop
You can add labels to your charts showing structure and data for key compounds or display your comments. Watch this…
Editing chart axes and title in StarDrop
Watch this video to see how you can edit the title of your chart and its axes, to precisely define…
Creating a dashboard in StarDrop
In this video, we’ll see how to create a ‘dashboard’ containing multiple interactive charts, giving an instant overview of your…
Interacting with your chart in StarDrop
In this quick video, we show the many ways you can interact with your chart to show exactly the data…
Formatting your chart in StarDrop
This video demonstrates how to format your charts, using the properties in your data set, by colour, size, symbol, transparency.
Creating a chart In StarDrop
This short video introduces how to use the data visualisation in StarDrop to quickly create a chart in StarDrop from your data.
