Human-level molecular optimization driven by mol-gene evolution
Abstrak
De novo molecule generation allows the search for more drug-like hits across a vast chemical space. However, lead optimization is still required, and the process of optimizing molecular structures faces the challenge of balancing structural novelty with pharmacological properties. This study introduces the Deep Genetic Molecular Modification Algorithm (DGMM), which brings structure modification to the level of medicinal chemists. A discrete variational autoencoder (D-VAE) is used in DGMM to encode molecules as quantization code, mol-gene, which incorporates deep learning into genetic algorithms for flexible structural optimization. The mol-gene allows for the discovery of pharmacologically similar but structurally distinct compounds, and reveals the trade-offs of structural optimization in drug discovery. We demonstrate the effectiveness of the DGMM in several applications.
Topik & Kata Kunci
Penulis (6)
Jiebin Fang
Churu Mao
Yuchen Zhu
Xiaoming Chen
Chang-Yu Hsieh
Zhongjun Ma
Akses Cepat
- Tahun Terbit
- 2024
- Bahasa
- en
- Sumber Database
- arXiv
- Akses
- Open Access ✓