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HT-SuMD: making molecular dynamics simulations suitable for fragment-based screening. A comparative study with NMR

Fragment-based lead discovery (FBLD) is one of the most efficient methods to develop new drugs. We present here a new computational protocol called High-Throughput Supervised Molecular Dynamics (HT-SuMD), which makes it possible to automatically screen up to thousands of fragments, representing ther...

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Detalles Bibliográficos
Autores principales:	Ferrari, Francesca, Bissaro, Maicol, Fabbian, Simone, De Almeida Roger, Jessica, Mammi, Stefano, Moro, Stefano, Bellanda, Massimo, Sturlese, Mattia
Formato:	Online Artículo Texto
Lenguaje:	English
Publicado:	Taylor & Francis 2020
Materias:	Research Paper
Acceso en línea:	https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7598995/ https://www.ncbi.nlm.nih.gov/pubmed/33115279 http://dx.doi.org/10.1080/14756366.2020.1838499

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