The invention discloses a
drug target affinity prediction method and
system based on a multi-scale
protein attention mechanism, and belongs to the crossing field of
bioinformatics and
artificial intelligence. The method comprises the following steps: firstly, extracting
protein sequence features through an ESM2 pre-training model, predicting that a three-dimensional structure is converted into a two-dimensional contact graph, and extracting spatial
topological information in combination with a graph convolutional network; a two-dimensional attention mechanism is innovatively designed, structural features are taken as query vectors, sequence features are taken as key value pairs, and cross-
modal feature fusion is realized by dynamically associating sequence
semantics and spatial proximity relationships through multiple attention.
Drug molecules are characterized by adopting MACCS fingerprints, are spliced with
protein multi-
modal features and then are optimized through a deep network, and finally an affinity value is output through a regression prediction module. According to the technology, the problem of protein heterogeneous data fusion is effectively solved, the generalization ability to unknown targets is remarkably improved, an efficient calculation tool is provided for new
drug research and development and
drug relocation, and the drug research and development cost can be reduced.