Beam Search for Automated Design and Scoring of Novel ROR Ligands with Machine Intelligence

Chemical language models enable de novo drug design without the requirement for explicit molecular construction rules. While such models have been applied to generate novel compounds with desired bioactivity, the actual prioritization and selection of the most promising computational designs remains...

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Detalles Bibliográficos
Autores principales: Moret, Michael, Helmstädter, Moritz, Grisoni, Francesca, Schneider, Gisbert, Merk, Daniel
Formato: Online Artículo Texto
Lenguaje:English
Publicado: John Wiley and Sons Inc. 2021
Materias:
Research Articles
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8457062/
https://www.ncbi.nlm.nih.gov/pubmed/34165856
http://dx.doi.org/10.1002/anie.202104405

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8457062/
https://www.ncbi.nlm.nih.gov/pubmed/34165856
http://dx.doi.org/10.1002/anie.202104405

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