Cargando…
Identifying opportunities for late-stage C-H alkylation with high-throughput experimentation and in silico reaction screening
Enhancing the properties of advanced drug candidates is aided by the direct incorporation of specific chemical groups, avoiding the need to construct the entire compound from the ground up. Nevertheless, their chemical intricacy often poses challenges in predicting reactivity for C-H activation reac...
Autores principales: | Nippa, David F., Atz, Kenneth, Müller, Alex T., Wolfard, Jens, Isert, Clemens, Binder, Martin, Scheidegger, Oliver, Konrad, David B., Grether, Uwe, Martin, Rainer E., Schneider, Gisbert |
---|---|
Formato: | Online Artículo Texto |
Lenguaje: | English |
Publicado: |
Nature Publishing Group UK
2023
|
Materias: | |
Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10661846/ https://www.ncbi.nlm.nih.gov/pubmed/37985850 http://dx.doi.org/10.1038/s42004-023-01047-5 |
Ejemplares similares
-
QMugs, quantum mechanical properties of drug-like molecules
por: Isert, Clemens, et al.
Publicado: (2022) -
Δ-Quantum machine-learning for medicinal chemistry
por: Atz, Kenneth, et al.
Publicado: (2022) -
Machine Learning
for Fast, Quantum Mechanics-Based
Approximation of Drug Lipophilicity
por: Isert, Clemens, et al.
Publicado: (2023) -
Leveraging molecular structure and bioactivity with chemical language models for de novo drug design
por: Moret, Michael, et al.
Publicado: (2023) -
In Silico Adoption of an Orphan Nuclear Receptor NR4A1
por: Lanig, Harald, et al.
Publicado: (2015)