A Novel Scalarized Scaffold Hopping Algorithm with Graph-Based Variational Autoencoder for Discovery of JAK1 Inhibitors

• Yang Yu,
• Tingyang Xu,
• Jiawen Li,
• Yaping Qiu,
• Yu Rong,
• Zhen Gong,
• Xuemin Cheng,
• Liming Dong,
• Wei Liu,
• Jin Li,
• Dengfeng Dou,
• Junzhou Huang

Affiliations

Yang Yu

Tencent AI Lab, Tencent, Shenzhen, P. R. China

Tingyang Xu

Tencent AI Lab, Tencent, Shenzhen, P. R. China

Jiawen Li

HitGen Inc., Chengdu, Sichuan, P. R. China

Yaping Qiu

HitGen Inc., Chengdu, Sichuan, P. R. China

Yu Rong

Tencent AI Lab, Tencent, Shenzhen, P. R. China

Zhen Gong

HitGen Inc., Chengdu, Sichuan, P. R. China

Xuemin Cheng

HitGen Inc., Chengdu, Sichuan, P. R. China

Liming Dong

HitGen Inc., Chengdu, Sichuan, P. R. China

Wei Liu

Tencent AI Lab, Tencent, Shenzhen, P. R. China

Jin Li

HitGen Inc., Chengdu, Sichuan, P. R. China

Dengfeng Dou

HitGen Inc., Chengdu, Sichuan, P. R. China

Junzhou Huang

Tencent AI Lab, Tencent, Shenzhen, P. R. China