Determination of proton affinities and pKa values of small organic molecules
Calculate acidity and basicity of small drug molecules
Calculate acidity and basicity of small drug molecules
The Sponsor intended to have a bio-predictive media followed by IVIVR model to predict the plasma exposure for different in-vitro release and different doses. The Sponsor had performed a BA BE study on the higher strength.
Could Modeling and Simulation predicts the BE outcome without conducting actual BA BE study?
BA BE data of the test product and the reference were used in the analysis.
The in silico BE predictions were done by means of IVIVC modeling followed by virtual BE
| Model building | Drug Record | Cmax (µg/mL) | AUC (µg/mL*h) | ||||
| Obs. | Pred. | % Pred. Error | Obs. | Pred. | % Pred. Error | ||
| IVIVR model established | CBZ Pivotal Test 400 mg (E21122977) Water | 3312.3 | 3316.7 | 0.133 | 2.43E+05 | 2.32E+05 | 4.262 |
| IVIVR model validation | CBZ Pilot Test 400 mg Water | 3345.1 | 3242.9 | 3.055 | 1.84E+05 | 1.71E+05 | 7.094 |
| IVIVR model – External predictability | CBZ Ref 400 mg (FX000895) Water | 3211.2 | 3175.1 | 1.125 | 2.37E+05 | 2.17E+05 | 8.642 |
The M&S methodology for IVIVR model building predicted the BE outcome for different in-vitro release profile.
The Sponsor reduced costs and timelines by decreasing the development timeline and number of clinical studies
Designing and searching effective drug molecules for various diseases
Calculate acidity and basicity of small drug molecules
In silico Quantitative Structure-Toxicity Relationship (QSTR) Model for Predicting Toxicity of Aromatic Aldehydes using Extended Topochemical Atom (ETA) Indices.