New Docking, Molecular Dynamics, and QSAR Models for PFAS-TTR Binding Predictions

A computational chemistry dataset containing models to predict the disruption of human and rat transthyretin (TTR) by per- and polyfluoroalkyl substances (PFAS). The dataset includes docking models, molecular dynamics simulations, and a quantitative structure–activity relationship (QSAR) model developed using the largest available binding data set. It was created by Nuno M. S. Almeida and last updated on April 28, 2026.

Use Cases

• Predict PFAS binding affinity to transthyretin based on the developed QSAR model.
• Compare PFAS binding modes between human and rat TTR using molecular dynamics simulation data.
• Validate docking models against crystal structures for chemicals like PFOA and PFOS.
• Assess the potential toxicity of novel PFAS like ADONA and GenX based on predicted binding energies.

Strengths

• Models are validated against independently sourced crystal structures for PFOA and PFOS.
• The QSAR model was developed using the largest available binding data set.
• Dataset is licensed under CC-BY-NC-4.0 for non-commercial reuse.

Limitations

• Column-level documentation is absent; field semantics must be inferred after download.
• Row count is unknown, which may limit suitability assessment.
• The dataset is very small (45.6 KB), indicating limited raw data scope.

Provenance

Source

figshare

Collection Method

Computational modeling (docking, molecular dynamics, QSAR) based on experimental binding data.

Time Range

Publication date is 2026-04-28.

Freshness

Last updated 2026-04-28 02:05:16; freshness should be verified.

Geography

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