How can we use our in-house data to make predictions?
All of the models in StarDrop’s ADME QSAR module are rigorously validated using external, independent test sets. You can find…
What are the methods to cluster my compounds in StarDrop?
In StarDrop, you can choose to cluster your data based on common substructure, chemical structure or property values. Structure and…
How do I find the uncertainty for each ADME QSAR model prediction?
Every model prediction is associated with an estimate of its confidence. You can see these by clicking on the ‘show…
The arrow of pKa calculations is greyed out. How can I run the pKa models?
For the pKa models, the arrow is greyed out until you select some rows in your dataset. The pKa calculations…
The axes on the chemical space plot aren’t labelled. What do they represent?
The x- and y-axis are not labelled because the visual clustering method being used is a nonlinear reduction algorithm attempting…
AutoDock Models for the StarDrop Pose Generation Interface (PGI)
From the manuscript “DOCKSTRING: Easy Molecular Docking Yields Better Benchmarks for Ligand Design”, Miguel García-Ortegón, Sergio Bacallado, et al¹ have developed…
How does MPO Scoring handle missing or unknown data?
Compounds with missing or unknown data will receive a representative score based on the rest of the data set with…
How do I perform an R-group analysis?
When exploring a chemical series, it can be very useful to visualise trends in potency and other properties using SAR…
Do the ADME models get updated when new data is available?
The models are retrained on an ad hoc basis. The models we provide are intended to cover as much of…
How do I build a model based on my data?
In addition to the StarDrop Models, it is possible to create your own models from your data with the Auto-Modeller…
How can we integrate our custom models with StarDrop?
It is possible to add custom models scripted in Python to StarDrop using the StarDrop model server. From the StarDrop…
How can I share or centralise my models?
For sharing custom Python models on the model server, these should be saved to the folder /usr/share/StarDropExtensions. After copying the…
How do I perform Reaction-based library enumeration in Nova?
This is a worked example that uses the reaction-based library enumeration feature in StarDrop’s Nova module to generate a library…
How do I perform a scaffold hop?
See worked example for the Nova library enumeration, the example will outline steps for generating a library of virtual compounds.…
How do I select compounds with the ‘Make Selection’ tool?
To choose which compounds to select, there is a Selection tool which enables the user to make selections based on…
How do I select compounds?
To select compounds, click on the structure or on the row number in the data table. To select multiple compounds,…
My machine ID has changed, what should I check?
This can occur due to plugging into a docking station or installing a virtual network adaptor such as a VPN.…
My licence is not working, what I should I do?
Please check there are no whitespaces in the key and password when you paste it into the Manage Licenses dialog.…
How do I set up and use a floating license?
The floating license is controlled by a license server. Whilst it can be installed on multiple computers, only one user…