ChemFlow—From 2D Chemical Libraries to Protein–Ligand Binding Free Energies

[Image: see text] The accurate prediction of protein–ligand binding affinities is a fundamental problem for the rational design of new drug entities. Current computational approaches are either too expensive or inaccurate to be effectively used in virtual high-throughput screening campaigns. In addi...

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Detalles Bibliográficos
Autores principales: Barreto Gomes, Diego E., Galentino, Katia, Sisquellas, Marion, Monari, Luca, Bouysset, Cédric, Cecchini, Marco
Formato: Online Artículo Texto
Lenguaje:English
Publicado: American Chemical Society 2023
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9875305/
https://www.ncbi.nlm.nih.gov/pubmed/36603846
http://dx.doi.org/10.1021/acs.jcim.2c00919

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9875305/
https://www.ncbi.nlm.nih.gov/pubmed/36603846
http://dx.doi.org/10.1021/acs.jcim.2c00919

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