1. Affinity prediction using deep learning based on SMILES input for D3R grand challenge 4.
- Author
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Lim S, Lee YO, Yoon J, and Kim YJ
- Subjects
- Binding Sites, Databases, Protein, Drug Design, Humans, Ligands, Molecular Docking Simulation, Protein Binding, Protein Conformation, Proteins chemistry, Thermodynamics, Deep Learning
- Abstract
Modern molecular docking comprises the prediction of pose and affinity. Prediction of docking poses is required for affinity prediction when three-dimensional coordinates of the ligand have not been provided. However, a large number of feature engineering is required for existing methods. In addition, there is a need for a robust model for the sequential combination of pose and affinity prediction due to the probabilistic deviation of the ligand position issue. We propose a pipeline using a bipartite graph neural network and transfer learning trained on a re-docking dataset. We evaluated our model on the released data from drug design data resource grand challenge 4 (D3R GC4). The two target protein data provided by the challenge have different patterns. The model outperformed the best participant by 9% on the BACE target protein from stage 2. Further, our model showed competitive performance on the CatS target protein., (© 2022. The Author(s), under exclusive licence to Springer Nature Switzerland AG.)
- Published
- 2022
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