Case-Based Meta-Prediction for Bioinformatics

Before laboratory testing, bioinformatics problems often require a machine-learned predictor to identify the most likely choices among a wealth of possibilities. Researchers may advocate different predictors for the same problem, none of which is best in all situations. This paper introduces a case-based meta-predictor that combines a set of elaborate, pre-existing predictors to improve their accuracy on a difficult and important problem: protein-ligand docking. The method focuses on the reliability of its component predictors, and has broad potential applications in biology and chemistry. Despite noisy and biased input, the method outperforms its individual components on benchmark data. It provides a promising solution for the performance improvement of compound virtual screening, which would thereby reduce the time and cost of drug discovery.