“Freedom of design” in chemical compound space: towards rational in silico design of molecules with targeted quantum-mechanical properties

The rational design of molecules with targeted quantum-mechanical (QM) properties requires an advanced understanding of the structure–property/property–property relationships (SPR/PPR) that exist across chemical compound space (CCS). In this work, we analyze these fundamental relationships in the se...

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Detalles Bibliográficos
Autores principales: Medrano Sandonas, Leonardo, Hoja, Johannes, Ernst, Brian G., Vázquez-Mayagoitia, Álvaro, DiStasio, Robert A., Tkatchenko, Alexandre
Formato: Online Artículo Texto
Lenguaje:English
Publicado: The Royal Society of Chemistry 2023
Materias:
Chemistry
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10566466/
https://www.ncbi.nlm.nih.gov/pubmed/37829035
http://dx.doi.org/10.1039/d3sc03598k

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10566466/
https://www.ncbi.nlm.nih.gov/pubmed/37829035
http://dx.doi.org/10.1039/d3sc03598k

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