Identification of Novel High-Affinity Substrates of OCT1 Using Machine Learning-Guided Virtual Screening and Experimental Validation
Ole Jensen, Jürgen Brockmöller, Christof Dücker
Abstract
testing. Sixteen of the 19 newly tested substances (85%) were confirmed as, mostly strong, substrates, including edrophonium, fenpiverinium, ritodrine, and ractopamine. Even without a crystal structure of OCT1, machine learning algorithms predict substrates accurately and may contribute not only to a more focused screening in drug development but also to a better molecular understanding of OCT1 in general.
Topics & Concepts
ChemistryVirtual screeningPharmacophoreRactopamineTransporterIn vitroPharmacologyComputational biologyStereochemistryBiochemistryChromatographyBiologyMedicineGeneDrug Transport and Resistance MechanismsPharmacogenetics and Drug MetabolismAnalytical Chemistry and Chromatography