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·2026
SwinSite: 3D Structure-Based Prediction of Protein–Ligand Binding Sites Using a Combined Vision Transformer and Convolution Model
Dongwoo Kim, Juyong Lee
IF 5.3Journal of Chemical Information and Modeling
초록

Accurate identification of protein-ligand binding sites is an essential step in structure-based drug discovery. Herein, we present SwinSite, a deep learning framework that leverages a hybrid architecture combining 3D convolutional neural networks and hierarchical vision transformer modules to predict ligand binding sites based on a 3D structure of a target protein. SwinSite encodes spatial information by voxelizing a protein structure into 3D grids centered around surface residues, allowing for a detailed spatial representation of the protein's surface environment. By combining local feature extraction with hierarchical self-attention via shifted windows, SwinSite effectively captures both fine-grained geometric features and long-range dependencies. Evaluations on multiple benchmark data sets demonstrate that SwinSite outperforms existing CNN- and GNN-based ligand binding site detection methods consistently, highlighting its robustness and generalization ability.

키워드
Robustness (evolution)Convolutional neural networkPattern recognition (psychology)Benchmark (surveying)Feature extractionTransformerGeneralizationRepresentation (politics)
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article
IF / 인용수
5.3 / 0
게재 연도
2026

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