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

Alexey Rayevsky,Andrii S. Poturai,Iryna O. Kravets,Alexander E. Pashenko,Tatiana A. Borisova,Ganna M. Tolstanova,Dmitriy M. Volochnyuk,Petro O. Borysko, Olga B. Vadzyuk,Diana O. Alieksieieva,Yuliana Zabolotna,Olga Klimchuk,Dragos Horvath,Gilles Marcou,Sergey Ryabukhin,Alexandre Varnek

Molecules（2022）

Cited 1|Views21
Key words
QSAR modeling,molecular docking,Neprilysin,angiotensin-converting enzyme,selective ACE2 enzyme binding,blood-brain barrier penetration,enzymology inhibition assay adjustment,in vitro studies
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