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 launch a new generation of a dermal patch already approved and established in the market. The Sponsor had performed a SAD study with the new generation patch.
Could Modeling and Simulation replace the SD BE trial by a SD BE in silico?
SAD PK data of the new patch and SD PK data of the reference were used in the analysis. The in silico SD BE trial was performed by means of parametrized transdermal PBPK modeling.
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.