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How can I perform validation with the created model? #18

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sujinK12 opened this issue Jan 2, 2024 · 1 comment
Open

How can I perform validation with the created model? #18

sujinK12 opened this issue Jan 2, 2024 · 1 comment

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@sujinK12
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sujinK12 commented Jan 2, 2024

We created a pharmacophore model using the gen_pharma branch. I would like to use the generated model as a classifier to classify active and inactive using test data rather than training data, or obtain a score using probability values, but I do not know how to use the testset in the provided code. The provided code appears to check active/inactive or provide a score for the learned data. Did I understand it correctly?

@DrrDom
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DrrDom commented Jan 4, 2024

You have to generate a DB with conformers of your molecules and apply screen_db ( utility provided with the module).
Examples are provided in README.
For example:
screen_db -d DB.dat -q model.pma -o results/ -c 4 -v
It can take as a query a single pharmacophore, multiple pharmacophores or a directory with multiple pharmacophores

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