IrCytoToxDB: a dataset of iridium(III) complexes cytotoxicities against various cell lines

<h1><strong>If you use this dataset, please cite our paper</strong>: <a href="https://doi.org/10.1038/s41597-024-03735-w">https://doi.org/10.1038/s41597-024-03735-w</a></h1> <p>IrCytoToxDB contains 4546 experimentally measured cytotoxicity values of 1295 unique iridium(III) complexes against 177 different cell lines reported in the 389 literature papers from 2008 to 2025.</p> <p>The 15&nbsp;columns of this dataset are explained as follows:</p> <ol> <li>L1 &mdash; SMILES representation of the L1 ligand attached to the iridium ion</li> <li>L2 &mdash; SMILES representation of the L2 ligand attached to the iridium ion</li> <li>L3 &mdash; SMILES representation of the L3 ligand attached to the iridium ion</li> <li>L4 &mdash; SMILES representation of the L4 ligand attached to the iridium ion</li> <li>Counterion &mdash; SMILES representation of the counterion (if the complex molecule is charged)</li> <li>Abbreviation_in_the_article &mdash; the original abbreviation depicting the complex in the article</li> <li>IC50Dark(M*10^-6) &mdash; value of IC₅₀ originally presented in the article</li> <li>IC50Dark_standard_error(M*10^-6) &mdash; standard error of IC₅₀ originally presented in the article</li> <li>IC50Light(M*10^-6) &mdash; value of IC₅₀ under irradiation originally presented in the article</li> <li>IC50Light_standard_error(M*10^-6) &mdash; standard error of&nbsp;IC₅₀under irradiation originally presented in the article</li> <li>Excitation_Wavelength(nm) &mdash; excitation wavelength related to IC50Light values</li> <li>Irradiation_Time(minutes) &mdash; irradiation time related to IC50Light values</li> <li>Irradiation_Power(W*m^-2) &mdash; power of light source related to IC50Light values</li> <li>Cell_line &mdash; cell line (HeLa, A549, etc.)</li> <li>Time(h) &mdash; time of exposure of the complexes to the cell line</li> <li>DOI &mdash; doi of a data source for given values</li> <li>Year &mdash; year of a data source for given values&nbsp;</li> <li>Comments &mdash; additional comments regarding the data</li> </ol> <p>Additional remarks:</p> <ul> <li>The array of iridium(III) complexes could be formally mainly in two parts &ndash; <em>bis</em>-cyclometalated Ir(III) complexes and half-sandwich Ir(III) complexes. The former usually contain two cyclometalated ligands and one or two ancillary (or third cyclometalated) ligand; for these L1 and L2 correspond to the cyclometalated ligands and L3 (or L3 and L4) corresponds to the ancillary ligand. The latter usually contain one cyclopentadiene^-(Cp^-)-based ligand, one bidentate ligand and one monodentate ligand; for these L1 corresponds to the Cp^--based ligand, L2 corresponds to the bidentate ligand and L3 corresponds to the monodentate ligand.</li> <li>Some ligands make formally covalent bonds with the Ir(III) ion. For these a negatively charged bond-forming atom is drawn in the SMILES of corresponding ligand.</li> </ul>