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In this section we provide free add-ons for StarDrop which include models that our users have developed and scripts that bring additional functionality (such as running proprietary or third party models, interacting with Pipeline Pilot, etc.)

You can also download Ocura from this section

You are free to choose and download anything if it is of interest to you.

It's currently only possible for the Optibrium team to submit content to this section but if you have anything you'd like to make available for other users then let us know and we'll help you get it up here (and make sure you get the credit for it!).

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Popular Downloads

PAINS Filters

Baell and Holloway published a set of substructure filters for removal of what they termed “Pan Assay Interference Compounds (PAINS)” from screening collections . These define functional groups that are known to cause problems due to reactivity, poor development potential or known toxicity and have been widely adopted. You can download these filters as SMARTS for use within StarDrop here.

Aquatic Toxicity

This model predicts aquatic toxicity of a compound against Tetrahymena pyriformis expressed as pIGC₅₀ (=-log IGC₅₀). Built using the StarDrop Auto-Modeller, this model is based upon literature data and can be downloaded and used with StarDrop 4.2 and onwards. If you've not used custom models before, details on how the model was built and how to install it are available on the following pages, along with the model file...

Human Volume of Distribution Models

The volume of distribution (VDss) is an in vivo pharmacokinetic parameter representing the hypothetical volume into which the dose of drug would have to be evenly distributed to give rise to the same concentration observed in the blood plasma. This provides an indication of the distribution of the drug in the body: A low VDss indicates high water solubility or high plasma protein binding, because more of the drug remains in the plasma; a high VDss suggests significant concentration in the tissues, for example due to tissue binding or high lipid solubility.

Here we describe models of VDss that can be downloaded for use within StarDrop, built with StarDrop’s Auto-Modeller and based on data published by Gombar and Hall .