Python module for calculating pairwise correlation coefficients for Qikprop descriptors and measured activity data
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Zip file with Python module used to correlate compound descriptors predicted with Schroedinger QikProp with observed anti-parasitic effect against T. brucei brucei bloodstream forms. The script allows a leave-one-out analysis in addition to the default correlation analysis, where data for each compound is skipped once before the correlation analysis is re-performed. An example config file is provided with the zip-archive. For further instructions and information on the available settings, also refer to the README file.

SEEK ID: https://fairdomhub.org/data_files/3859?version=1

Filename: propertyActivityCorrelations.zip  Download

Format: Zip file

Size: 10.1 KB

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Views: 241   Downloads: 15

Created: 29th Sep 2020 at 21:07

Last updated: 30th Sep 2020 at 12:03

Last used: 15th Sep 2021 at 07:01

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Version 1 Created 29th Sep 2020 at 21:07 by Ina Poehner

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