UAMC-1110: Binding Mechanism to Fibroblast Activation Protein

Joep W. Wals published a dataset on figshare in 2026 detailing the binding mechanism of the fibroblast activation protein inhibitor UAMC-1110. The 4.3 MB dataset likely contains results from molecular dynamics and QM/MM simulations investigating covalent and noncovalent binding poses. It describes a reaction pathway involving proton transfer and nucleophilic attack, identifying a kinetically favored protonation route.

Use Cases

• Validate molecular docking poses based on described covalent binding mechanisms.
• Train machine learning models for binding affinity prediction based on simulation-derived features.
• Compare reaction pathways for enzyme inhibition based on the detailed mechanistic steps.
• Guide the design of new FAP inhibitors based on the identified protonation routes.

Strengths

• Dataset is 4.3 MB, indicating a focused and manageable size for analysis.
• Description provides a detailed, specific scientific narrative of the binding mechanism.
• Includes results from multiple computational methods (MD, QM/MM, Gibbs energy calculations).

Limitations

• Row count is unknown, which may limit suitability assessment.
• Column-level documentation is absent; field semantics must be inferred after download.
• Data may reflect methodological bias inherent to the specific computational simulations used.

Provenance

Source

Joep W. Wals via figshare

Collection Method

In-house computational simulations (molecular dynamics, QM/MM).

Freshness

Last updated 2026-05-30 19:03:33; freshness should be verified.