How can I calculate descriptors using Auto-Modeller?
To calculate descriptors on the current data set, click the Calculate descriptors on the current dataset button within the Auto-Modeller…
Where can I get the list of descriptors calculated by StarDrop?
A list and description of the descriptors used by the Auto-Modeller is available in Appendix 17.2 of the StarDrop Reference…
What papers are available for published by StarDrop users and included the results of Auto-modeller?
We have published several papers using the methods in the Auto-Modeller. They are: In most cases, our users apply the…
Will StarDrop parse out the greater than or less than signs?
For example, I realised after the fact that the data contains a continuous value (1.23, 34.35, etc) but also “>100”.…
Does your model-building workflow detect outliers?
Auto-Modeller doesn’t currently detect outliers when building models, it is dependent on a user’s own judgement. The Gaussian Processes methods…
Is there a way to restart and clear the queue of jobs submitted by the Auto-modeller?
Please check with your internal I.T team with admin access to the server. They can run the followi:ng commands “/etc/init.d/StarDrop_amg…
How are standard scoring profiles created?
The scoring profiles were developed in collaboration with expert DMPK scientists. It is based on their experience of successful drug…
Do I have to use the scoring profiles provided in StarDrop?
You can easily define scoring profiles to define the properties and criteria that you require for a high-quality compound for…
What are the units of logS before the log function is applied?
LogS is log uM, so a logS of 1 corresponds to a solubility of 10 uM.
Do the ADME models learn from our data?
No, StarDrop’s ADME QSAR model will not learn from your data. However, if you want to build ADME models based…
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…