Deep simulated annealing for the discovery of novel dental anesthetics with local anesthesia and anti-inflammatory properties

• Main Authors: Yihang Hao (Author), Haofan Wang (Author), Xianggen Liu (Author), Wenrui Gai (Author), Shilong Hu (Author), Wencheng Liu (Author), Zhuang Miao (Author), Yu Gan (Author), Xianghua Yu (Author), Rongjia Shi (Author), Yongzhen Tan (Author), Ting Kang (Author), Ao Hai (Author), Yi Zhao (Author), Yihang Fu (Author), Yaling Tang (Author), Ling Ye (Author), Jin Liu (Author), Xinhua Liang (Author), Bowen Ke (Author)
• Format: Book
• Published: Elsevier, 2024-07-01T00:00:00Z.
• Subjects: article
• Online Access: Connect to this object online.

Multifunctional therapeutics have emerged as a solution to the constraints imposed by drugs with singular or insufficient therapeutic effects. The primary challenge is to integrate diverse pharmacophores within a single-molecule framework. To address this, we introduced DeepSA, a novel edit-based ge...