Table of Contents
Protonics II: Physiological Ionization and pKa prediction
Introduction
Example: Thiocarboxylic acids
Non-Tautomeric Example
Tautomerism and Docking
Chemistry 101: Acids and Bases
Aspirin (Acetyl Salicylic Acid)
Physiological Ionization
Factors influencing pKa
Method #1: Atom Typing
pKa Prediction Benchmark
Method #2: Pattern Matching
Method #3: Hammett and Taft
Hammett and Taft Example
The Missing Parameter Problem
Method #4: PB Electrostatics
Conclusions
Bibliography
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