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PAINS Filters

Friday, 10 May 2013 19:45

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.

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Aquatic Toxicity

Friday, 09 October 2009 13:32

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...

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Human Volume of Distribution Models

Saturday, 01 June 2013 18:12

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 .

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