GDEE: A Structure-Based Platform for Gene Discovery and Enzyme Engineering

This repository contains the second version of the metamodel-based rescoring framework for protein–ligand binding affinity prediction. The first version introduced a linear metamodel combined with random train/test splits, but did not explicitly account for structural similarity or information leakage between training, validation, and test partitions. In this updated version, we included: Python scripts for data preprocessing, model training, and evaluation Pairwise ΔΔG evaluation code and associated data Visualization scripts for generating publication figures This dataset and codebase are intended to support reproducibility and further development of metamodel-based rescoring strategies in structural bioinformatics and computational drug design.