20.500.12556/RUL-146397 Predictive models for compound binding to androgen and estrogen receptors based on counter-propagation artificial neural networks Endocrine-disrupting chemicals (EDCs) are exogenous substances that interfere with the normal function of the human endocrine system. These chemicals can affect specific nuclear receptors, such as androgen receptors (ARs) or estrogen receptors (ER) α and β, which play a crucial role in regulating complex physiological processes in humans. It is now more crucial than ever to identify EDCs and reduce exposure to them. For screening and prioritizing chemicals for further experimentation, the use of artificial neural networks (ANN), which allow the modeling of complicated, nonlinear relationships, is most appropriate. We developed six models that predict the binding of a compound to ARs, ERα, or ERβ as agonists or antagonists, using counter-propagation artificial neural networks (CPANN). Models were trained on a dataset of structurally diverse compounds, and activity data were obtained from the CompTox Chemicals Dashboard. Leave-one-out (LOO) tests were performed to validate the models. The results showed that the models had excellent performance with prediction accuracy ranging from 94% to 100%. Therefore, the models can predict the binding affinity of an unknown compound to the selected nuclear receptor based solely on its chemical structure. As such, they represent important alternatives for the safety prioritization of chemicals. CPANN androgen receptor estrogen receptor endocrine-disrupting chemicals endocrinology androgeni receptor estrogenski receptor endokrine motnje protipropagacijske umetne nevronske mreže endokrinologija hormonski motilci true false true Angleški jezik Slovenski jezik Članek v reviji 2023-05-30 03:27:19 2023-07-17 14:18:51 2023-07-18 03:31:37 0000-00-00 00:00:00 2023 0 0 15 str. iss. 6, art. 486 Vol. 11 2023 0000-00-00 Zaloznikova Objavljeno NiDoloceno 0000-00-00 0000-00-00 0000-00-00 616.4+612.43 2305-6304 10.3390/toxics11060486 153712131 toxics-11-00486.pdf toxics-11-00486.pdf 1 A85AD26AB39B72351CEDCE314EB84392 3544e1df736fc1593e66d7ca1a3f8af6d71290c82af9e8aa0224978ed585e6c9 d239ec97-05e0-11ee-a314-00155dcfd717 https://repozitorij.uni-lj.si/Dokument.php?lang=slv&id=169963 https://www.mdpi.com/2305-6304/11/6/486 1 d76d8462-fe88-11ed-a314-00155dcfd717 https://repozitorij.uni-lj.si/Dokument.php?lang=slv&id=169578 Fakulteta za farmacijo 0 0 0