Reframing Structure-Based Drug Design Model Evaluation via Metrics Correlated to Practical Needs
Published in ICLR 2025, 2025
Recommended citation: Bowen Gao*, Haichuan Tan*, Yanwen Huang, Minsi Ren, Xiao Huang, Wei-Ying Ma, Ya-Qin Zhang, Yanyan Lan. "Reframing Structure-Based Drug Design Model Evaluation via Metrics Correlated to Practical Needs." International Conference on Learning Representations (ICLR), 2025. https://openreview.net/pdf?id=RyWypcIMiE
Bowen Gao, Haichuan Tan, Yanwen Huang, Minsi Ren, Xiao Huang, Wei-Ying Ma, Ya-Qin Zhang, Yanyan Lan
Abstract
This work reframes the evaluation of structure-based drug design models by introducing metrics that are more strongly correlated with practical pharmaceutical needs, addressing the gap between theoretical performance and real-world applicability.
Venue: International Conference on Learning Representations (ICLR) 2025
Status: Accepted