- Small molecules have higher information entropy per atom than other biomolecules like peptides or oligonucleotides.
- High information entropy explains why synthesizing arbitrary small molecules is complex and challenging.
- Small molecules can be highly selective drugs due to their dense information content.
- Predicting protein-small molecule binding is harder than protein-protein binding due to small molecules' vast variety of functional groups.
- Data scarcity for small molecules makes purely ML-based binding affinity prediction skeptical in the medium term.
- Physics-based methods like quantum chemistry may remain essential for small-molecule drug design.