BioinformaticsbioRxivPreprint
Step Forward Cross Validation for Bioactivity Prediction: Out of Distribution Validation in Drug Discovery
Udit Surya Saha, Michele Vendruscolo, Anne Elizabeth Carpenter…·Srijit Seal
This study evaluates k-fold n-step forward cross-validation for improving out-of-distribution bioactivity predictions in drug discovery and recommends its use with specific metrics.