Other scientific publications
A curated and enriched dataset focused on the skin irritation potential of small organic molecules
Art of Material: Dataset
Brief Description: A curated and enriched dataset focused on the skin irritation potential of small organic molecules. Data were retrieved from the Registration, Evaluation, Authorization and Restriction of Chemicals (REACH) database, and were curated as part of the study by Borba et al. (https://ehp.niehs.nih.gov/doi/10.1289/EHP9341). The final dataset comprises 1,011 unique compounds, classified as skin irritants (label 1) and non- irritants (label 0). Data are enriched with 1,165 Mordred descriptors, as well as MACCS and Morgan fingerprints derived from their 2D molecular structures. Information on the compounds CAS, CID, InChIKey etc. are also included whenever possible, retrieved from the PubChem database.
Author(s): Entelos, NovaM
URI: https://db.chempharos.eu/datasets/Datasets.zul?datasetID=ds14
Publication underpinned: DOI: 10.1016/j.csbj.2025.08.001
Simulation Data of Fe₃O₄ (Magnetite) and SiO₂ (α-Quartz) Nanoparticles in Water Generated with HydroNanoConstruct
Art of Material: Dataset – Simulation data
Brief Description: This dataset contains XYZ and LAMMPS datafiles for a series of Fe₃O₄ (magnetite) and SiO₂ (α-quartz) nanoparticles dispersed in water. The systems were generated using HydroNanoConstruct, a tool designed for the digital construction of hydrated metal and metalloid oxide nanoparticles suitable for molecular simulations. The dataset includes XYZ and LAMMPS datafiles for Fe₃O₄ and SiO₂ nanoparticles of varying sizes and shapes, including spherical and ellipsoidal geometries.
Author(s): NovaM
Date of creation: 14.08.2025
DOI: 10.5281/zenodo.16878421
A curated and enriched dataset focused on the acute dermal toxicity of small organic molecules
Art of Material: Dataset
Brief Description: A curated and enriched dataset focused on the acute dermal toxicity of small organic molecules. The data were sourced from the REACH Study Results Database, ToxValDB, and relevant scientific literature, and were curated as part of the study by Borba et al. (https://ehp.niehs.nih.gov/doi/10.1289/EHP9341). The final dataset includes 2,616 compounds, enriched with 1,003 Mordred descriptors, as well as MACCS and Morgan fingerprints derived from their 2D molecular structures. Each compound is labelled as either “1” (toxicant) or “0” (non-toxicant), indicating its classification based on acute dermal toxicity. Information on the compounds CAS, CID, InChIKey etc. are also included whenever possible, retrieved from the PubChem database.
Author(s): Entelos, NovaM
URI: https://db.chempharos.eu/datasets/Datasets.zul?datasetID=ds13
Publication underpinned: DOI: 10.1016/j.csbj.2025.08.001
A curated and enriched dataset focused on the skin sensitization potential of small organic molecules
Art of Material: Dataset
Brief Description: A curated and enriched dataset focused on the skin sensitization potential of small organic molecules. The data were sourced from the Interagency Coordinating Committee on the Validation of Alternative Methods (ICCVAM) and the Registration, Evaluation, Authorization and Restriction of Chemicals (REACH) study results databases, and were curated as part of the study by Borba et al. (https://ehp.niehs.nih.gov/doi/10.1289/EHP9341). The final dataset comprises 1,000 unique compounds, classified as skin sensitizers (label 1) and non-sensitizers (label 0). Data are enriched with 1098 Mordred descriptors, as well as MACCS and Morgan fingerprints derived from their 2D molecular structures. Information on the compounds CAS, CID, InChIKey etc. are also included whenever possible, retrieved from the PubChem database.
Author(s): Entelos, NovaM
URI: https://db.chempharos.eu/datasets/Datasets.zul?datasetID=ds15
Publication underpinned: DOI: 10.1016/j.csbj.2025.08.001