Flavonoid Library Screened as Inhibitors of Malaria Enzyme PfENR

Dayse A. A. Silva's research dataset contains 4,008 flavonoid molecules from the ChEMBL database screened as potential inhibitors of Plasmodium falciparum enoyl-ACP reductase (PfENR). The dataset was generated through hierarchical virtual screening, including physicochemical similarity filtering and molecular docking with DOCK 6.5 software. The top 30 ranked molecules were further analyzed for intermolecular interaction patterns using AuPosSOM 2.1.

Use Cases

• Training ML models for virtual screening based on physicochemical similarity and docking scores.
• Analyzing structure-activity relationships for flavonoid inhibitors based on intermolecular interaction patterns.
• Benchmarking molecular docking and clustering algorithms using a curated library of bioactive compounds.

Strengths

• Dataset is derived from the curated ChEMBL bioactivity database, containing 4,008 flavonoid molecules.
• Hierarchical screening methodology is described, including physicochemical filtering and molecular docking with specific software (DOCK 6.5, AuPosSOM 2.1).
• Research confirms the importance of the flavonoid moiety for hydrophobic interactions with the PfENR active site.

Limitations

• Column-level documentation is absent; field semantics must be inferred after download.
• Row count for the final analyzed subset is unknown, which may limit suitability assessment.
• Last update date is unknown; freshness unverified.

Provenance

Source

paperswithcode, author Dayse A. A. Silva

Collection Method

Hierarchical virtual screening of a ChEMBL flavonoid library using physicochemical similarity, molecular docking, and interaction pattern clustering.