Challenge of Drug Solubility Prediction
Andreas Klamt, Brian James Smith · Methods and principles in medicinal chemistry · 2007
This chapter contains sections titled: Importance of Aqueous Drug Solubility Thermodynamic States Relevant for Drug Solubility Prediction of ΔGfus Prediction of Liquid Solubility with COSMO-RS Prediction of Liquid Solubility with Molecular Dynamics (MD) and Monte Carlo (MC) Methods Group–Group Interaction Methods Nonlinear Character of Log Sw QSPRs Experimental Solubility Datasets Atom Contribution Methods, Electrotopological State (E-state) Indices and GCMs Three-dimensional Geometry-based Models Conclusions and Outlook