The protein structures and source codes for the development of the MAPSHB and MAPSHB-Ligand models are available to download from this webpage. If you use these data, please include the appropriate citations.
If you are interested in exploring SHBs in protein structures yourself, please visit the MAPSHB Colab notebook and MAPSHB-Ligand Colab notebook pages.
The MAPSHB model
Citation: S. Zhou, Y. Liu, S. Wang and L. Wang, “Effective prediction of short hydrogen bonds in proteins via machine learning method”, Sci. Rep., 12, 469 (2022).
- The crystal structures used in the development of the model have been deposited in the Open Science Framework (OSF) database. These structures were acquired form the Protein Data Bank (PDB) and subsequently underwent the addition and optimization of hydrogen atoms. To access the structures, please refer to https://osf.io/tr8dq/?view_only=ecfe877b7adc49868d493e46fc08f9f4.
- Input data containing the 21 structural, chemical and sequence features of the protein-protein hydrogen bonds.
- R source codes for preprocessing input data and developing and evaluating the MAPSHB model. The codes are arranged in the order of preprocessing → development → evaluation. The MAPSHB model is in the Results directory.
The MAPSHB-Ligand model
Citation: S. Zhou, Y. Liu, S. Wang and L. Wang, "Chemical Features and Machine Learning Assisted Predictions of Protein-Ligand Short Hydrogen Bonds", Sci. Rep., 13, 13741 (2023)
- The crystal structures used in the development of the model have been deposited in the Open Science Framework (OSF) database. These structures were acquired form the Protein Data Bank (PDB) and subsequently underwent the addition and optimization of hydrogen atoms. To access the structures, please refer to https://osf.io/tr8dq/?view_only=ecfe877b7adc49868d493e46fc08f9f4.https://osf.io/akfns/?view_only=160516d67626430e80843b587e03ac69.
- Input data containing the 14 chemical and sequence features of the protein-ligand hydrogen bonds.
- R source codes for preprocessing input data and developing and evaluating the MAPSHB-Ligand model. The codes are arranged in the order of preprocessing → development → evaluation. The MAPSHB-Ligand model is in the Results directory.
