eMolecules plug-in for StarDrop
Version This script is for the latest version of StarDrop for either Windows or Mac. To find out which version you have…
Ligand Efficiency script for StarDrop
This script provides a method for calculating Ligand Efficiency in StarDrop; a simple quantifiable metric for assessing whether a ligand derives…
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…
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…
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…
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 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 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.
How do I make a template project that can automatically analyse and plot my data?
Everything that an user has been working on within StarDrop at any one time is part of a single project.…
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…
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…
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…
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”.…
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…
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…
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…
Which preclinical species models are covered in StarDrop and why?
The preclinical species models covered in the Metabolism module are rat, mouse and dog. These preclinical species were covered due…
Can I find rate of metabolism using the Metabolism module?
Quantitative prediction of metabolic rate for diverse chemistry is currently intractable based on structure alone. Local models of metabolic rate…
What is the difference between ‘Inactive’ and ‘No alert’?
Each prediction takes the form of a structural alert, identifying the structural feature which gives rise to the predicted risk…