CatPred: a comprehensive framework for deep learning in vitro enzyme kinetic parameters

Estimation of enzymatic activities still heavily relies on experimental assays, which can be cost and time-intensive. We present CatPred, a deep learning framework for predicting in vitro enzyme kinetic parameters, including turnover numbers (kcat), Michaelis constants (Km), and inhibition constants (Ki). CatPred addresses key challenges such as the lack of standardized datasets, performance evaluation on enzyme sequences that are dissimilar to those used during training, and model uncertainty quantification. We explore diverse learning architectures and feature representations, including pretrained protein language models and three-dimensional structural features, to enable robust predictions. CatPred…