Systematic Benchmarking of AI-Based Molecular Generation Models for Structure-Based Drug Design
Himansu Kumar, Zhengxiao Yang, Yankai Yu, Jianguo Wen, Pora Kim, Xiaobo Zhou
This study benchmarks 12 AI-based molecular generation models for drug design across 176 protein-ligand systems, finding no single method optimizes all criteria and proposing a hybrid approach.
bioRxiv · Aug 20, 2026 · PreprintBioinformatics