Cargando…
“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...
| Autores principales: | , , , , , |
|---|---|
| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
The Royal Society of Chemistry
2023
|
| Materias: | |
| 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 |