Leveraging molecular structure and bioactivity with chemical language models for de novo drug design

Autor: Michael Moret, Irene Pachon Angona, Leandro Cotos, Shen Yan, Kenneth Atz, Cyrill Brunner, Martin Baumgartner, Francesca Grisoni, Gisbert Schneider
Jazyk: angličtina
Rok vydání: 2023
Předmět:
Zdroj: Nature Communications, Vol 14, Iss 1, Pp 1-12 (2023)
Druh dokumentu: article
ISSN: 2041-1723
DOI: 10.1038/s41467-022-35692-6
Popis: Generative Deep Learning holds promise for mining the unexplored “chemical universe” for new drugs. Here, the authors demonstrate the de novo design of phosphoinositide 3-kinase gamma (PI3Kγ) inhibitors for the PI3K/Akt pathway in human tumor cells.
Databáze: Directory of Open Access Journals