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MolPort Plug-in for StarDrop

Wednesday, 07 September 2016 00:00

This script enables you to search the commercial compound vendor lists aggregated by MolPort. This allows searching of compounds from multiple suppliers and returns details about the available compounds. Take a look at this short movie to see how it works...

To hear the narration, please increase your speaker volume.

The installer file and instructions for how to install and use the script are provided in the following pages...

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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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PAINS Model

Monday, 14 November 2016 13:53

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 a model which calculates the number of PAINS matches for each compound here.

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