Enzymes are the core catalysts of life activities, and the prediction of their functions has important applications in various fields. However, traditional methods of enzyme classification, such as EC numbers or protein family classification, rely on manual classification, which can lead to inaccurate classification granularity. Moreover, these methods lack the ability to characterize the dynamic structural transformation of substrates and products during the reaction process, making it difficult to accurately understand the actual functions and catalytic mechanisms of enzymes. Against this backdrop, ReactZyme, developed by Hua et al., brings new hope to the study of enzyme functions. Uni - Mol, as the core engine for molecular modeling, provides powerful support for capturing the complex three - dimensional interactions between enzymes and substrates. This achievement was presented at the Datasets and Benchmarks track of the 38th Conference on Neural Information Processing Systems (NeurIPS 2024), and its code and data have been open - sourced(https://github.com/WillHua127/ReactZyme).
0 commit comments