Mechanism decoding and de novo design of drug molecules with deep learning for targeted therapy

• 主要作者: Wang, Conghao
• 其他作者: Jagath C Rajapakse
• 格式: Thesis-Doctor of Philosophy
• 語言: English
• 出版: Nanyang Technological University 2025
• 主題: Computer and Information Science; AI-aided drug discovery; Deep learning; Geometric learning; Generative model; Computational biology; Computational chemistry
• 在線閱讀: https://hdl.handle.net/10356/183844

Molecular design is a paramount mission in drug discovery process. Successful drug design strategies depend on two tasks: decoding of drug mechanism of action; and development of algorithm for targeted design of drug molecules, both of which remain obscure currently. Intuitively, decoding mechanism...