Structure–Kinetic Relationship for Drug Design Revealed by a PLS Model with Retrosynthesis-Based Pre-Trained Molecular Representation and Molecular Dynamics Simulation

• Feng Zhou,
• Shiqiu Yin,
• Yi Xiao,
• Zaiyun Lin,
• Weiqiang Fu,
• Yingsheng J. Zhang

Affiliations

Feng Zhou

Shiqiu Yin

Yi Xiao

Zaiyun Lin

Weiqiang Fu

Yingsheng J. Zhang