Structure-based virtual screening of perfluoroalkyl and polyfluoroalkyl substances (PFASs) as endocrine disruptors of androgen receptor activity using molecular docking and machine learning
Ettayapuram Ramaprasad Azhagiya Singam, Phum Tachachartvanich, Denis Fourches, Anatoly A. Soshilov, Ching‐Yi Hsieh, Michele A. La Merrill, Martyn T. Smith, Kathleen A. Durkin
Topics & Concepts
Androgen receptorDocking (animal)Virtual screeningChemistryEndocrine systemEndocrine disruptorReceptorAndrogenSteroidComputational biologyHormoneMachine learningBiologyComputer scienceInternal medicineBiochemistryDrug discoveryMedicineProstate cancerNursingCancerPer- and polyfluoroalkyl substances researchEffects and risks of endocrine disrupting chemicalsPharmacological Effects and Assays