Free Energy Perturbation Approach for Accurate Crystalline Aqueous Solubility Predictions

Early assessment of crystalline thermodynamic solubility continues to be elusive for drug discovery and development despite its critical importance, especially for the ever-increasing fraction of poorly soluble drug candidates. Here we present a detailed evaluation of a physics-based free energy per...

Ausführliche Beschreibung

Bibliographische Detailangaben

Veröffentlicht in:	Journal of medicinal chemistry 2023-12, Vol.66 (23), p.15883-15893
Hauptverfasser:	Hong, Richard S., Rojas, Ana V., Bhardwaj, Rajni Miglani, Wang, Lingle, Mattei, Alessandra, Abraham, Nathan S., Cusack, Kevin P., Pierce, M. Olivia, Mondal, Sayan, Mehio, Nada, Bordawekar, Shailendra, Kym, Philip R., Abel, Robert, Sheikh, Ahmad Y.
Format:	Artikel
Sprache:	eng
Schlagworte:	Drug Discovery Entropy Solubility Thermodynamics Water - chemistry
Online-Zugang:	Volltext
Tags:	Tag hinzufügen Keine Tags, Fügen Sie den ersten Tag hinzu!