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

• Main Authors: Giuseppe Ermondi (Author), Vasanthanathan Poongavanam (Author), Maura Vallaro (Author), Jan Kihlberg (Author), Giulia Caron (Author)
• Format: Book
• Published: International Association of Physical Chemists (IAPC), 2020-07-01T00:00:00Z.
• Subjects: article
• Online Access: 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...