Figure 6.

Training method schematic: selecting the best performing ensemble from three target conformers. As indicated by the greater than symbols, the VS performance, measured by either the AUC or EF, is greatest for the red conformer, followed by the green conformer, and the blue conformer is the poorest performer. Each method is found in a column, and all combinatorial possibilities are shown. The VS performance of enumerations marked with an “X” are not explicitly evaluated. Hence, the exhaustive method evaluates all combinatorial possibilities. The slow heuristic assumes the next largest optimal ensemble is formed only from a combination of the current ensemble and one of the remaining conformers. The fast heuristic method ranks the VS performance of each target conformer and assembles ensembles by successively including conformers of decreasing performance.