Figure 3.

Performance evaluation of the optimized high-throughput virtual screening (HTVS) pipeline based on 5-fold cross-validation

The shaded area along each curve represents the SD of the performance on the five cross-validation datasets. The optimal screening policy maximized the throughput (i.e., the number of potential candidates whose RP exceeds or is equal to the target threshold of 2.5 V) under the given computational budget constraint ($x$ axis). The optimized HTVS pipeline effectively allocated the computational resource across the multiple screening stages, thereby detecting all the potential candidates at only $84.11$% of the original computational cost of 6,286,056 (blue vertical line) which would be required if solely the high-fidelity model $f$ were used for screening.