drTarget applies machine learning models on ChEMBL DB to perform a virtual screening with 1.5M molecules, setting an activity score against 7 breast cancer cell lines.
About 13k compounds have been considered as potentially active agaist BrCa, and all their experimental records in ChEMBL database are analyzed and aggregated at different levels using interaction network graphs, thus enabling identification of potential protein targets and pathways against BrCa tumors growth.
The predicted and actual activities for the 37k known substances among the 1.5M ChEMBL compounds identify almost 1k drugs with potential for repurposing.
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MCF-7 breast cancer cell line (By Ian P Newton & Paul L Appleton – Own work, CC BY-SA 4.0, https://commons.wikimedia.org/w/index.php?curid=45221234)
