Table 2: Predicted Bioactivity of Food Compounds for BACE1 Inhibition

8,453 food compounds were screened using a QSAR model to predict their bioactivity against the BACE1 enzyme, a target for Alzheimer's disease. The dataset, authored by Nobendu Mukerjee and updated in May 2026, includes predicted pKi values and identifies a top candidate molecule. It was generated through ligand-based and target-based drug design approaches, including virtual screening and molecular docking.

Use Cases

• Virtual screening of food-derived molecules based on predicted pKi values for BACE1 inhibition
• Training QSAR models for bioactivity prediction based on molecular descriptors
• Identifying lead compounds for neuroprotective drug development from the list of 8,453 screened molecules

Strengths

• Dataset is derived from a QSAR model built on 552 molecules with reported statistical performance (R² = 0.82).
• The virtual screening process started with a database of 26,467 food compounds and applied the Lipinski rule of five for filtering.

Limitations

• Column-level documentation is absent; field semantics must be inferred after download.
• Row count is unknown, which may limit suitability assessment.

Provenance

Source

figshare

Collection Method

Generated via QSAR-based virtual screening and molecular docking studies.

Freshness

Last updated 2026-05-14 14:40:25; freshness should be verified.