Electron-density informed effective and reliable de novo molecular design and lead optimization with ED2Mol
Mingyu Kenneth Li, Kun Song, Mingzhu Zhao, Gengshu You, Jie Zhong, Mengxi Zhao, Arong Li, Yu Chen, Guobin Li, Ying Kong, Jiacheng Wei, Zhaofu Wang, Jiamin Zhou, Hongbing Yang, Shichao Ma, , Jian Zhang
ED2Mol improves de novo molecular design and lead optimization by incorporating electron density information, achieving high physical reliability and success rates in generating bioactive compounds.
bioRxiv · Dec 18, 2024 · PreprintBioinformatics