Automated benchmarking of combined protein structure and ligand
conformation prediction
Abstract
The prediction of protein-ligand complexes (PLC), using both
experimental and predicted structures, is an active and important area
of research, underscored by the inclusion of the Protein-Ligand
Interaction category in the latest round of the Critical Assessment of
Protein Structure Prediction experiment CASP15. The prediction task in
CASP15 consisted of predicting both the 3-dimensional structure of the
receptor protein as well as the position and conformation of the ligand.
This paper addresses the challenges and proposed solutions for devising
automated benchmarking techniques for PLC prediction. The reliability of
experimentally solved PLC as ground truth reference structures is
assessed using various validation criteria. Similarity of PLC to
previously released complexes are employed to judge the novelty and
difficulty of a PLC as a prediction target. We show that the commonly
used PDBBind time-split test-set is inappropriate for comprehensive PLC
evaluation. Finally, we introduce a fully automated pipeline that
predicts PLC and evaluates the accuracy of the protein structure, ligand
pose, and protein-ligand interactions.