Datasets:
metadata
license: cc-by-4.0
Name: CatPred: A comprehensive framework for deep learning in vitro enzyme kinetic parameters
Paper: Boorla, V.S., Maranas, C.D. CatPred: a comprehensive framework for deep learning in vitro enzyme kinetic parameters. Nat Commun 16, 2072 (2025). https://doi.org/10.1038/s41467-025-57215-9
tags:
- biology
- chemistry repo: https://github.com/maranasgroup/CatPred-DB citation_bibtex: '@article{Boorla2025, title = {CatPred: a comprehensive framework for deep learning in vitro enzyme kinetic parameters}, volume = {16}, ISSN = {2041-1723}, url = {http://dx.doi.org/10.1038/s41467-025-57215-9}, DOI = {10.1038/s41467-025-57215-9}, number = {1}, journal = {Nature Communications}, publisher = {Springer Science and Business Media LLC}, author = {Boorla, Veda Sheersh and Maranas, Costas D.}, year = {2025}, month = feb }' citation_apa: Boorla, V. S., & Maranas, C. D. (2025). CatPred: a comprehensive framework for deep learning in vitro enzyme kinetic parameters. Nature Communications, 16(1), 2072. doi:10.1038/s41467-025-57215-9 dataset_info:
- config_name: kcat
features:
- name: sequence dtype: string
- name: sequence_source dtype: string
- name: uniprot dtype: string
- name: reaction_smiles dtype: string
- name: value dtype: float
- name: reaction_mw_diff_perc dtype: float
- name: temperature dtype: int
- name: ph dtype: float
- name: ec dtype: string
- name: taxonomy_id dtype: int
- name: log10_value dtype: float
- name: reactant_smiles dtype: string
- name: product_smiles dtype: string
- name: log10kcat_max dtype: float
- name: group dtype: string
- name: pdbpath dtype: string
- name: reactant_smiles_20cluster dtype: int
- name: sequence_20cluster dtype: int
- name: reactant_smiles_40cluster dtype: int
- name: sequence_40cluster dtype: int
- name: reactant_smiles_60cluster dtype: int
- name: sequence_60cluster dtype: int
- name: reactant_smiles_80cluster dtype: int
- name: sequence_80cluster dtype: int
- name: reactant_smiles_99cluster dtype: int
- name: sequence_99cluster dtype: int splits:
- name: train num_bytes: 28336048 num_examples: 18750
- name: test num_bytes: 3518955 num_examples: 2315
- name: val num_bytes: 3125504 num_examples: 2083
- config_name: km
features:
- name: sequence dtype: string
- name: sequence_source dtype: string
- name: uniprot dtype: string
- name: substrate_smiles dtype: string
- name: value dtype: float
- name: temperature dtype: int
- name: ph dtype: float
- name: ec dtype: string
- name: taxonomy_id dtype: int
- name: log10_value dtype: float
- name: log10km_mean dtype: float
- name: group dtype: string
- name: pdbpath dtype: string
- name: substrate_smiles_20cluster dtype: int
- name: sequence_20cluster dtype: int
- name: substrate_smiles_40cluster dtype: int
- name: sequence_40cluster dtype: int
- name: substrate_smiles_60cluster dtype: int
- name: sequence_60cluster dtype: int
- name: substrate_smiles_80cluster dtype: int
- name: sequence_80cluster dtype: int
- name: substrate_smiles_99cluster dtype: int
- name: sequence_99cluster dtype: int splits:
- name: train num_bytes: 39599382 num_examples: 33349
- name: test num_bytes: 4847070 num_examples: 4117
- name: val num_bytes: 4405799 num_examples: 3705
- config_name: ki
features:
- name: sequence dtype: string
- name: sequence_source dtype: string
- name: uniprot dtype: string
- name: substrate_smiles dtype: string
- name: value dtype: float
- name: temperature dtype: int
- name: ph dtype: float
- name: ec dtype: string
- name: taxonomy_id dtype: int
- name: log10_value dtype: float
- name: log10ki_mean dtype: float
- name: group dtype: string
- name: pdbpath dtype: string
- name: substrate_smiles_20cluster dtype: int
- name: sequence_20cluster dtype: int
- name: substrate_smiles_40cluster dtype: int
- name: sequence_40cluster dtype: int
- name: substrate_smiles_60cluster dtype: int
- name: sequence_60cluster dtype: int
- name: substrate_smiles_80cluster dtype: int
- name: sequence_80cluster dtype: int
- name: substrate_smiles_99cluster dtype: int
- name: sequence_99cluster dtype: int splits:
- name: train num_bytes: 11601551 num_examples: 9661
- name: test num_bytes: 1429525 num_examples: 4117
- name: val num_bytes: 1291111 num_examples: 3705