PoseBusters
TrustBNextIn take
A necessary sanity check that the field badly needed. Too many docking methods were reporting great RMSD scores on poses that violated basic chemistry. PoseBusters catches the obvious failures — but passing it is necessary, not sufficient.
What It Measures
Physical validity of predicted protein-ligand docking poses. Checks for steric clashes, bond geometry violations, and chemically implausible conformations that other benchmarks miss.
What It Doesn't Measure
Binding affinity prediction or ranking accuracy. A pose can pass PoseBusters and still have the wrong binding energy.
Maintainer
Buster Lab
https://github.com/maabuu/posebusters →Known Limitations
Binary pass/fail on physical validity doesn't capture the spectrum of "mostly right" poses. Thresholds are somewhat arbitrary. Doesn't evaluate the biological relevance of the predicted binding mode.