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 had performed SD and MD PK, tolerability and safety trials in children 12-18 years of age in acute pain indication. The Sponsor intended to develop a pediatric program in chronic pain indication. Massive amount of PK, tolerability and safety data for the acute and chronic conditions were available in adults.
Could M&S replace the chronic pain SD clinical trial in children 12- 18 years of age and predict the optimal PK sampling scheme for the MD trial?
The compound had a “well behaved” pharmacokinetic profile. PBPK modeling was already successfully applied from adults to children in the acute program. PBPK modeling was applied in chronic pain as well.
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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