Application advances of deep learning methods for de novo drug design and molecular dynamics simulation

• Published in: Wiley interdisciplinary reviews. Computational molecular science Vol. 12; no. 3
• Main Authors: Bai, Qifeng, Liu, Shuo, Tian, Yanan, Xu, Tingyang, Banegas‐Luna, Antonio Jesús, Pérez‐Sánchez, Horacio, Huang, Junzhou, Liu, Huanxiang, Yao, Xiaojun
• Format: Journal Article
• Language: English
• Published: Hoboken, USA Wiley Periodicals, Inc 01.05.2022
• Subjects: de novo drug design; deep learning; explainable artificial intelligence; interpretable machine learning; MD simulation

De novo drug design is a stationary way to build novel ligands in the confined pocket of receptor by assembling the atoms or fragments, while molecular dynamics (MD) simulation is a dynamical way to study the interaction mechanism between the ligands and receptors based on the molecular force field....