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-waiver for the formulation prepared with revised PSD of API. The Sponsor had performed a BA BE study with the earlier proposed PSD of API.
Could Modeling and Simulation replace the BA BE trial by an in silico BA BE?
BA BE data of the test product and the reference were used in the analysis.
The in-silico BA BE trial was performed by means of IVIVC modeling followed by virtual BE
A validated IVIVC model (see figure) was developed and used to simulate the virtual BA BE trial.
· The Agency accepted the Sponsor’s revised API PSD limits including the in silico BA BE study.
· The Sponsor reduced costs and timelines of the new formulation development program.
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.
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