Peter Andrews strength of functional groups analysis
Functional Group Contributions to Drug-Receptor Interactions
J. Med. Chem. (1984), 27, 1648-1657
On the path from traditional QSAR and Topliss decision trees to matched molecular pair analysis, fragment based lead generation and ligand efficiency, Peter Andrews early attempt to calculate what contribution different functional groups make to binding is an important milestone. Collating 200 compounds with their data was a heroic effort in the 1980’s it’s worth considering how far we have come with access to data. Still a pivotal question for medicinal chemists is “how well is my ligand binding compared to what I should expect” .
Applying a similar approach to a huge data set the results become more nuanced but the learning is significant.
Hajduk and Sauer , “Statistical Analysis of the Effects of Common Chemical Substituents on Ligand Potency”
J. Med. Chem. (2008), 51, 3553-564
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