Application advances of deep learning methods for de novo drug design and molecular dynamics simulation - Bai, Qifeng; Liu, Shuo; Tian, Yanan; Xu, Tingyang; Banegas‐Luna, Antonio Jesús; Pérez‐Sánchez, Horacio; Huang, Junzhou; Liu, Huanxiang; Yao, Xiaojun (Wiley interdisciplinary reviews. Computational molecular science, 2022)
Keywords: de novo drug design; deep learning; explainable artificial intelligence; interpretable machine learning; MD simulation