3 papers
cs.LG2025
Fitness aligned structural modeling enables scalable virtual screening with AuroBind
Zhongyue Zhang, Jiahua Rao, Jie Zhong +22
Most human proteins remain undrugged, over 96% of human proteins remain unexploited by approved therapeutics. While structure-based virtual screening promises to expand the druggab…
q-bio.BM2024
Reaction-conditioned De Novo Enzyme Design with GENzyme
Chenqing Hua, Jiarui Lu, Yong Liu +7
The introduction of models like RFDiffusionAA, AlphaFold3, AlphaProteo, and Chai1 has revolutionized protein structure modeling and interaction prediction, primarily from a binding…
cs.LG2024
EnzymeFlow: Generating Reaction-specific Enzyme Catalytic Pockets through Flow Matching and Co-Evolutionary Dynamics
Chenqing Hua, Yong Liu, Dinghuai Zhang +6
Enzyme design is a critical area in biotechnology, with applications ranging from drug development to synthetic biology. Traditional methods for enzyme function prediction or prote…