Solubility prediction in the bRo5 chemical space: where are we right now?

• Auteurs principaux: Giuseppe Ermondi (Auteur), Vasanthanathan Poongavanam (Auteur), Maura Vallaro (Auteur), Jan Kihlberg (Auteur), Giulia Caron (Auteur)
• Format: Livre
• Publié: International Association of Physical Chemists (IAPC), 2020-07-01T00:00:00Z.
• Sujets: article
• Accès en ligne: Connect to this object online.

Modelling the solubility of compounds in the "beyond Rule of 5" (bRo5) chemical space is in its infancy and to date only a few studies have been reported in the literature. Based on our own results, and those already published, we conclude that consideration of conformational flexibility a...