The physics-AI dialogue in drug design

作者：Pablo Andrés Vargas-Rosales, Amedeo Caflisch · 发表于：RSC Medicinal Chemistry · 年份：2025 · DOI：10.1039/d4md00869c · 被引用次数：11 · 研究领域：Computational Drug Discovery Methods、Machine Learning in Materials Science、Protein Structure and Dynamics

, force field-based simulation models) and data-hungry ML techniques is growing strongly. Current ML methods have evolved from decades of research. It is now necessary for biologists, physicists, and computer scientists to fully understand advantages and limitations of ML techniques to ensure that the complementarity of physics-based methods and ML tools can be fully exploited for drug design.