Table 3: Predicted Bioactivity of 8,453 Food Compounds for BACE1 Inhibition

A computational pharmacology dataset from figshare, last updated in May 2026. It contains predicted bioactivity data for 8,453 food-derived molecules screened as potential inhibitors of the BACE1 enzyme, a target for Alzheimer's disease therapy. The dataset was generated by author Nobendu Mukerjee using QSAR modeling and virtual screening of an initial database of 26,467 food compounds.

Use Cases

• Training QSAR models for BACE1 inhibition based on molecular descriptors mentioned in the description
• Virtual screening of food-derived molecules for drug repurposing based on predicted pKi values
• Identifying structural motifs for enzyme interaction based on molecular dynamics simulation results

Strengths

• Dataset is based on a QSAR model built with 552 molecules and validated with R² = 0.82 and Q²loo = 0.81
• Virtual screening was performed on a large initial database of 26,467 food compounds
• A specific hit molecule with a binding affinity of -8.9 kcal/mol and pKi of 7.97 nM was identified

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 at 25.8 KB, indicating limited scope

Provenance

Source

figshare

Collection Method

Generated via ligand-based and target-based drug design approaches, including QSAR modeling, virtual screening, molecular docking, and dynamics simulation.

Freshness

Last updated 2026-05-14 14:40:27