Conformational Shifts of Stacked Heteroaromatics: Vacuum vs. Water Studied by Machine Learning

Stacking interactions play a crucial role in drug design, as we can find aromatic cores or scaffolds in almost any available small molecule drug. To predict optimal binding geometries and enhance stacking interactions, usually high-level quantum mechanical calculations are performed. These calculati...

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Detalles Bibliográficos
Autores principales: Loeffler, Johannes R., Fernández-Quintero, Monica L., Waibl, Franz, Quoika, Patrick K., Hofer, Florian, Schauperl, Michael, Liedl, Klaus R.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Frontiers Media S.A. 2021
Materias:
Chemistry
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8032969/
https://www.ncbi.nlm.nih.gov/pubmed/33842433
http://dx.doi.org/10.3389/fchem.2021.641610

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8032969/
https://www.ncbi.nlm.nih.gov/pubmed/33842433
http://dx.doi.org/10.3389/fchem.2021.641610

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