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Dynophore-Based Approach in Virtual Screening: A Case of Human DNA Topoisomerase IIα

In this study, we utilized human DNA topoisomerase IIα as a model target to outline a dynophore-based approach to catalytic inhibitor design. Based on MD simulations of a known catalytic inhibitor and the native ATP ligand analog, AMP-PNP, we derived a joint dynophore model that supplements the stat...

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Detalles Bibliográficos
Autores principales:	Janežič, Matej, Valjavec, Katja, Loboda, Kaja Bergant, Herlah, Barbara, Ogris, Iza, Kozorog, Mirijam, Podobnik, Marjetka, Grdadolnik, Simona Golič, Wolber, Gerhard, Perdih, Andrej
Formato:	Online Artículo Texto
Lenguaje:	English
Publicado:	MDPI 2021
Materias:	Article
Acceso en línea:	https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8703789/ https://www.ncbi.nlm.nih.gov/pubmed/34948269 http://dx.doi.org/10.3390/ijms222413474

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