DOCKSTRING: Easy Molecular Docking Yields Better Benchmarks for Ligand Design

[Image: see text] The field of machine learning for drug discovery is witnessing an explosion of novel methods. These methods are often benchmarked on simple physicochemical properties such as solubility or general druglikeness, which can be readily computed. However, these properties are poor repre...

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Detalles Bibliográficos
Autores principales: García-Ortegón, Miguel, Simm, Gregor N. C., Tripp, Austin J., Hernández-Lobato, José Miguel, Bender, Andreas, Bacallado, Sergio
Formato: Online Artículo Texto
Lenguaje:English
Publicado: American Chemical Society 2022
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9364321/
https://www.ncbi.nlm.nih.gov/pubmed/35849793
http://dx.doi.org/10.1021/acs.jcim.1c01334

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9364321/
https://www.ncbi.nlm.nih.gov/pubmed/35849793
http://dx.doi.org/10.1021/acs.jcim.1c01334

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