Quantum–mechanical property prediction of solvated drug molecules: what have we learned from a decade of SAMPL blind prediction challenges?

Joint academic–industrial projects supporting drug discovery are frequently pursued to deploy and benchmark cutting-edge methodical developments from academia in a real-world industrial environment at different scales. The dimensionality of tasks ranges from small molecule physicochemical property a...

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Detalles Bibliográficos
Autores principales: Tielker, Nicolas, Eberlein, Lukas, Hessler, Gerhard, Schmidt, K. Friedemann, Güssregen, Stefan, Kast, Stefan M.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Springer International Publishing 2020
Materias:
Article
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8018924/
https://www.ncbi.nlm.nih.gov/pubmed/33079358
http://dx.doi.org/10.1007/s10822-020-00347-5

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8018924/
https://www.ncbi.nlm.nih.gov/pubmed/33079358
http://dx.doi.org/10.1007/s10822-020-00347-5

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