Data Sheet 3_Integrative proteome-wide structural analysis and high-throughput docking ide

A focused library of 160 natural product scaffolds and repurposed antivirals was docked against homology models of structural and nonstructural proteins from five flaviviruses. The dataset, created by Anderson Pereira Soares and last updated on 2026-04-30, contains results from 2,000 docking runs per pocket, with top-ranked scaffolds like myricetin and temoporfin identified. This integrative framework prioritizes candidates for experimental validation of panflaviviral therapeutics.

Use Cases

• Ranking potential antiviral compounds based on estimated binding energies (Kd) from high-throughput docking.
• Identifying dual-site binding scaffolds based on interactions with NS5 polymerase and E glycoprotein across multiple viruses.
• Comparing protein structural conservation and virus-specific surface signatures using RMSD, PCA, and RMSF analyses mentioned in the description.
• Filtering lead compounds for favorable pharmacokinetic profiles based on Lipinski’s rules and ADMET properties.

Strengths

• The screening pipeline integrated multiple computational methods: sequence and structure-based pocket prediction (Concavity), electrostatic profiling (APBS), and pharmacokinetic filtering.
• Docking was exhaustive, with 2,000 runs performed per identified binding site.
• Analysis identified 40 top-ranked scaffolds, including specific compounds like myricetin (Estimated Kd ≈ 1.9 µM) and temoporfin (Estimated Kd ≈ 1.2 nM).
• The study targeted five distinct flaviviruses (Zika, Yellow Fever, West Nile, Saint Louis encephalitis, and Usutu), enabling broad-spectrum analysis.

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 relatively small at 18.6 MB, which may indicate limited raw data or highly processed results.

Provenance

Source

figshare

Collection Method

Data generated through homology modeling of viral proteins and high-throughput molecular docking using AutoDock4/Vina.

Freshness

Last updated 2026-04-30 05:24:57; freshness should be verified.