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
Publicado en:Front Chem
Main Authors: Loeffler, Johannes R., Fernández-Quintero, Monica L., Waibl, Franz, Quoika, Patrick K., Hofer, Florian, Schauperl, Michael, Liedl, Klaus R.
Formato: Artigo
Idioma:Inglês
Publicado: Frontiers Media S.A. 2021
Assuntos:
Chemistry
Acceso en liña:https://ncbi.nlm.nih.gov/pmc/articles/PMC8032969/
https://ncbi.nlm.nih.gov/pubmed/33842433
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.3389/fchem.2021.641610
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