Explaining and avoiding failure modes in goal-directed generation of small molecules

Despite growing interest and success in automated in-silico molecular design, questions remain regarding the ability of goal-directed generation algorithms to perform unbiased exploration of novel chemical spaces. A specific phenomenon has recently been highlighted: goal-directed generation guided w...

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Detalles Bibliográficos
Autores principales: Langevin, Maxime, Vuilleumier, Rodolphe, Bianciotto, Marc
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Springer International Publishing 2022
Materias:
Research Article
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8973583/
https://www.ncbi.nlm.nih.gov/pubmed/35365218
http://dx.doi.org/10.1186/s13321-022-00601-y

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8973583/
https://www.ncbi.nlm.nih.gov/pubmed/35365218
http://dx.doi.org/10.1186/s13321-022-00601-y

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