Docking-score landscapes shape active-learning performance across Vina, Glide, and SILCS
Joseph Chung, Aashish Bhatt, Jacob Ede Levine, Yi‐Chun Lin, Mingtian Zhao, Alexander D. MacKerell, Sunhwan Jo, Sai Chandra Kosaraju, Yun Luo
Journal of Computer-Aided Molecular Design
Compares four active-learning virtual screening workflows built on Vina, Glide, and SILCS docking across several protein targets and library sizes. Latent-embedding analyses suggest the docking-score landscape strongly shapes how well active learning performs.














