Datasets:
metadata
license: cc-by-4.0
tags:
- chemistry
- biology
pretty_name: >-
CatPred A comprehensive framework for deep learning in vitro enzyme kinetic
parameters
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
configs:
- config_name: kcat
data_files:
- split: train
path: kcat/kcat_train.csv
- split: test
path: kcat/kcat_test.csv
- split: val
path: kcat/kcat_val.csv
- config_name: ki
data_files:
- split: train
path: ki/ki_train.csv
- split: test
path: ki/ki_test.csv
- split: val
path: ki/ki_val.csv
- config_name: km
data_files:
- split: train
path: km/km_train.csv
- split: test
path: km/km_test.csv
- split: val
path: km/km_val.csv
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: float64
- name: reaction_mw_diff_perc
dtype: float64
- name: temperature
dtype: float64
- name: ph
dtype: float64
- name: ec
dtype: string
- name: taxonomy_id
dtype: float64
- name: log10_value
dtype: float64
- name: reactant_smiles
dtype: string
- name: product_smiles
dtype: string
- name: log10kcat_max
dtype: float64
- name: group
dtype: string
- name: pdbpath
dtype: string
- name: reactant_smiles_20cluster
dtype: int64
- name: sequence_20cluster
dtype: int64
- name: reactant_smiles_40cluster
dtype: int64
- name: sequence_40cluster
dtype: int64
- name: reactant_smiles_60cluster
dtype: int64
- name: sequence_60cluster
dtype: int64
- name: reactant_smiles_80cluster
dtype: int64
- name: sequence_80cluster
dtype: int64
- name: reactant_smiles_99cluster
dtype: int64
- name: sequence_99cluster
dtype: int64
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: float64
- name: temperature
dtype: float64
- name: ph
dtype: float64
- name: ec
dtype: string
- name: taxonomy_id
dtype: float64
- name: log10_value
dtype: float64
- name: log10km_mean
dtype: float64
- name: group
dtype: string
- name: pdbpath
dtype: string
- name: substrate_smiles_20cluster
dtype: int64
- name: sequence_20cluster
dtype: int64
- name: substrate_smiles_40cluster
dtype: int64
- name: sequence_40cluster
dtype: int64
- name: substrate_smiles_60cluster
dtype: int64
- name: sequence_60cluster
dtype: int64
- name: substrate_smiles_80cluster
dtype: int64
- name: sequence_80cluster
dtype: int64
- name: substrate_smiles_99cluster
dtype: int64
- name: sequence_99cluster
dtype: int64
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: float64
- name: temperature
dtype: float64
- name: ph
dtype: float64
- name: ec
dtype: string
- name: taxonomy_id
dtype: float64
- name: log10_value
dtype: float64
- name: log10ki_mean
dtype: float64
- name: group
dtype: string
- name: pdbpath
dtype: string
- name: substrate_smiles_20cluster
dtype: int64
- name: sequence_20cluster
dtype: int64
- name: substrate_smiles_40cluster
dtype: int64
- name: sequence_40cluster
dtype: int64
- name: substrate_smiles_60cluster
dtype: int64
- name: sequence_60cluster
dtype: int64
- name: substrate_smiles_80cluster
dtype: int64
- name: sequence_80cluster
dtype: int64
- name: substrate_smiles_99cluster
dtype: int64
- name: sequence_99cluster
dtype: int64
- name: canonical_smiles
dtype: string
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