MetalCytoToxDB: a dataset of transition metal complexes cytotoxicities against various cell lines

If you use this dataset, please cite our paper: https://doi.org/10.1021/acs.jmedchem.5c02755

MetalCytoToxDB contains 26500 experimentally measured cytotoxicity values of 7050 unique Ru, Ir, Rh, Re and Os complexes against 754 cell lines reported in the 1921 literature papers from 2001 to 2025.

The 24 columns of this dataset are explained as follows:

SMILES_Ligands — SMILES representation of ligands coordinated to ruthenium ion

Counterion — SMILES representation of the counterion(s) (if the complex molecule is charged)

Abbreviation_in_the_article — the original abbreviation depicting the complex in the article

IC50_Dark(M*10^-6) — value of IC50 originally presented in the article

IC50_Dark_standard_error(M*10^-6) — standard error of IC50 originally presented in the article

IC50_Dark_value — value of IC50 presented as a number (for machine learning purposes)

IC50_Light(M*10^-6) — value of IC50 under irradiation originally presented in the article

IC50_Light_standard_error(M*10^-6) — standard error of IC50 under irradiation originally presented in the article

IC50_Light_value — value of IC50 under irradiation presented as a number (for machine learning purposes)

Excitation_Wavelength(nm) — excitation wavelength related to IC50Light values

Irradiation_Time(minutes) — irradiation time related to IC50Light values

Irradiation_Power(W*m^-2) — power of light source related to IC50Light values

Cell_line — cell line (HeLa, A549, etc.)

Time(h) — time of exposure of the complexes to the cell line

DOI — DOI of a data source for given values

Year — year of a data source for given values

IC50_Cisplatin(M*10^-6) — value of cisplatin IC50 originally presented in the article

IC50_Cisplatin_standard_error(M*10^-6) — standard error of cisplatin IC50 originally presented in the article

IC50_Cisplatin_value — value of  cisplatin IC50 presented as a number (for machine learning purposes)

Charge_complex — total charge of the isolated complex molecule

Metal — the element representing the central atom of the complex

Oxidation_state — the formal oxidation state of the central atom

Atomic_number — the atomic number of the central atom

Valence_e — the total number of valence electrons of the central atom in its (0) oxidation state