Kinome-wide polypharmacology profiling of small molecules by multi-task graph isomorphism network approach

• Main Authors: Lingjie Bao (Author), Zhe Wang (Author), Zhenxing Wu (Author), Hao Luo (Author), Jiahui Yu (Author), Yu Kang (Author), Dongsheng Cao (Author), Tingjun Hou (Author)
• Format: Book
• Published: Elsevier, 2023-01-01T00:00:00Z.
• Subjects: article
• Online Access: Connect to this object online.

Prediction of the interactions between small molecules and their targets play important roles in various applications of drug development, such as lead discovery, drug repurposing and elucidation of potential drug side effects. Therefore, a variety of machine learning-based models have been develope...