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Prioritizing Small Sets of Molecules for Synthesis through in‐silico Tools: A Comparison of Common Ranking Methods

Prioritizing molecules for synthesis is a key role of computational methods within medicinal chemistry. Multiple tools exist for ranking molecules, from the cheap and popular molecular docking methods to more computationally expensive molecular‐dynamics (MD)‐based methods. It is often questioned whe...

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Detalles Bibliográficos
Autores principales:	Breznik, Marko, Ge, Yunhui, Bluck, Joseph P., Briem, Hans, Hahn, David F., Christ, Clara D., Mortier, Jérémie, Mobley, David L., Meier, Katharina
Formato:	Online Artículo Texto
Lenguaje:	English
Publicado:	John Wiley and Sons Inc. 2022
Materias:	Research Articles
Acceso en línea:	https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9868080/ https://www.ncbi.nlm.nih.gov/pubmed/36240514 http://dx.doi.org/10.1002/cmdc.202200425

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