Development and Test of Highly Accurate End Point Free Energy Methods. 4. Expanding Solvents Capability and logBB Prediction

Key Points

• The aim is to enhance the accuracy of free energy methods in predicting logBB and solvent behavior.
• Evaluated a dataset of 97 sets
• Computed RMSE of ≈ 0.65 log units and MAE of ≈ 0.5 log units
• Analyzed rank ordering using Kendall's tau
• Achieved improved rank ordering with Kendall's tau = 0.45
• Extended PBSA applicability across various solvents
• Established new methods for predicting ADMET descriptors