Data for: Deep Ranking Analysis by Power Eigenvectors (DRAPE): a polypharmacology case study

Published: 14-07-2020| Version 4 | DOI: 10.17632/w57dst72t8.4
Contributors:
Roberto Todeschini,
Viviana Consonni,
davide ballabio,
Cecile Valsecchi

Description

A dataset comprising 55 molecules described by seven criteria was used. The criteria are composed of binding activity values for each target expressed as half maximal activity concentration (AC50), based on the dose-response curves, thus the smaller the concentration, the more active the molecules. Seven targets are taken into account belonging to the nuclear receptors family: Estrogen Receptor Alpha (ERα), Estrogen Receptor Beta (ERβ), Farnesoid X Receptor (FXR), Progesterone Receptor (PR), Pregnane X Receptor (PXR), Peroxisome Proliferator-Activated Receptor Gamma (PPARγ) and Peroxisome Proliferator-Activated Receptor Delta (PPARδ). To create the dataset we collected from [22] the Tox21 databases [23, 24] of agonism/antagonism activity for the seven nuclear receptors.

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