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

Authors

  • Giuseppe Ermondi Department of Molecular Biotechnology and Health Sciences, University of Torino, Quarello 15, 10135, Torino, Italy
  • Vasanthanathan Poongavanam Department of Chemistry - BMC, Uppsala University, SE-75123, Uppsala, Sweden
  • Maura Vallaro Department of Molecular Biotechnology and Health Sciences, University of Torino, Quarello 15, 10135, Torino, Italy
  • Jan Kihlberg Department of Chemistry - BMC, Uppsala University, SE-75123, Uppsala, Sweden
  • Giulia Caron Department of Molecular Biotechnology and Health Sciences, University of Torino, Quarello 15, 10135, Torino, Italy

DOI:

https://doi.org/10.5599/admet.834

Abstract

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 and chameleon like behavior is important, but quantitative models that account for these properties remain to be developed. Inclusion of 3D information appears to be somewhat less important than for cell permeability and extremely challenging due to the difficulties of accurate conformational sampling in the bRo5 space. Currently, methods for modelling of solubility will have to be tailored to the set of investigated compounds.

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Published

08-07-2020

How to Cite

Ermondi, G., Poongavanam, V., Vallaro, M., Kihlberg, J., & Caron, G. (2020). Solubility prediction in the bRo5 chemical space: where are we right now?. ADMET and DMPK, 8(3), 207–214. https://doi.org/10.5599/admet.834

Issue

Section

Original Scientific Articles