BioinformaticsbioRxivPreprint
AI-based novel-chemotype GPCRs drugs: introducing ligand type classifiers and systems biology
Jonas Goßen, Rui Pedro Ribeiro, Dirk DB Bier…·Giulia Rossetti
The paper presents an AI-based method to identify novel chemotype ligands for GPCRs by combining structural data, a random forest classifier, and a kinetic model, demonstrating its effectiveness with a new antagonist for the adenosine A2A receptor.
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