Knowledge Base

Article ID: 942 - Last Modified:

How do I predict the activity of new molecules using an existing Phase QSAR model?

You can predict the activity of the new molecules by running a find matches job. Open the Find Matches to Hypothesis panel, and ensure that Use QSAR model is selected in the Hit Treatment tab. When the results are returned to the Project Table, there should be properties named 'Pred Activity (#)', where # is the number of PLS factors in the model.

If you want to run the find matches job from the command line, you can do so with pharm_align_mol and phase_fileSearch.

If the QSAR model is not associated with a hypothesis (i.e., you used the "Atom-Based QSAR" panel) and the structures are already aligned, then you can just import them into the Atom-Based QSAR and apply the model to them.

You can also import the hits from the Find Matches job into the Atom-Based QSAR panel and apply the model. This has the advantage of giving you statistics for the predictions.

Keywords: activity, predict, QSAR, Phase

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