A large comprehensive curated dataset of small molecules covering three cardiac ion channels: hERG, Cav1.2, and Nav1.5

The compressed folder "raw.rar" is a dataset that presents a framework for researchers in the field of drug discovery to perform further analyses on a very large open-access unique and comprehensive hERG, Nav1.5, and Cav1.2 cardiotoxicity integrated database of small molecules and their activities. The database is organized as follows:

Each sub-folder represents a cardiac ion channel target (hERG, Nav1.5, and Cav1.2)

Each target sub-folder consists of 3 files in CSV format: One file containing the development set (should be split into training and validation sets using a desired ratio for hyperparameter tuning). The other 2 files contain external evaluation sets. The first test dataset consists of compounds with a structural similarity of no more than 60% (Tanimoto similarity  ≤ 0.6) to the remaining development set, while the second test dataset comprises compounds with a structural similarity of no more than 70% (Tanimoto similarity ≤ 0.7) to the remaining development set.

Each file contains data with 4 columns: "InChl Key" as a unique identifier of the chemical structure, "SMILES" as the string format of storage and exchange of the chemical structure, "Source" as the upstream data source from which the data was retrieved, and "pIC50" as the negative logarithm of the half-maximal inhibitory concentration (IC50) to describe the potency of the compound.