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In Vitro Evaluation of In Silico Screening Approaches in Search for Selective ACE2 Binding Chemical Probes

New models for ACE2 receptor binding, based on QSAR and docking algorithms were developed, using XRD structural data and ChEMBL 26 database hits as training sets. The selectivity of the potential ACE2-binding ligands towards Neprilysin (NEP) and ACE was evaluated. The Enamine screening collection (3...

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Detalles Bibliográficos
Autores principales:	Rayevsky, Alexey V., Poturai, Andrii S., Kravets, Iryna O., Pashenko, Alexander E., Borisova, Tatiana A., Tolstanova, Ganna M., Volochnyuk, Dmitriy M., Borysko, Petro O., Vadzyuk, Olga B., Alieksieieva, Diana O., Zabolotna, Yuliana, Klimchuk, Olga, Horvath, Dragos, Marcou, Gilles, Ryabukhin, Sergey V., Varnek, Alexandre
Formato:	Online Artículo Texto
Lenguaje:	English
Publicado:	MDPI 2022
Materias:	Article
Acceso en línea:	https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9458095/ https://www.ncbi.nlm.nih.gov/pubmed/36080168 http://dx.doi.org/10.3390/molecules27175400

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