Table_1_RETRACTED: Repurposing food molecules as a potential BACE1 inhibitor for Alzheimer

A dataset of 8,453 food-derived molecules screened for potential inhibitory activity against the BACE1 enzyme, a target for Alzheimer's disease therapy. The data was generated by Nobendu Mukerjee using a QSAR model built from 552 molecules and virtual screening of a larger food compound database, with results last updated in May 2026. It includes predicted binding affinity (pKi) values and identifies a top candidate molecule.

Use Cases

• Virtual screening for BACE1 inhibitors based on predicted pKi values
• Training QSAR models for bioactivity prediction using molecular descriptors
• Identifying lead compounds from food sources for Alzheimer's drug development
• Analyzing structural motifs important for BACE1 enzyme interaction

Strengths

• QSAR model built from 552 molecules with reported R² of 0.82 and Q²loo of 0.81
• Initial screening database contained 26,467 food compounds, refined to 8,453 molecules
• Identifies a specific hit molecule with Binding Affinity = -8.9 kcal/mol and pKi = 7.97 nM

Limitations

• Row count for the final dataset is unknown, limiting scale assessment
• Column-level documentation is absent; field semantics must be inferred after download
• The dataset title indicates it is 'RETRACTED', which may affect data validity

Provenance

Source

Author: Nobendu Mukerjee. Platform: figshare.

Collection Method

Generated via ligand-based and target-based drug design approaches, including QSAR modeling and molecular docking simulations.

Freshness

Last updated 2026-05-14 14:40:22