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 has considered the request of a label extension for a drug which is currently used off-label in MS patients.
Could modeling and simulation provide evidence that off-label administration delays disease progression without impacting safety parameters?
An in silico clinical trial was conducted using an agent-based model of innate and adaptive immune system as well as MS disease progression.
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.