Data Sheet 8_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, identifying 40 top-ranked scaffolds including myricetin and temoporfin. The integrative framework combines pocket prediction, electrostatic profiling, and pharmacokinetic filtering to prioritize candidates for experimental validation.

Use Cases

• Ranking potential antiviral compounds based on estimated binding energies (Kd) from high-throughput docking.
• Identifying conserved binding sites across multiple flaviviruses based on comparative structural analyses (RMSD, PCA, RMSF).
• Evaluating the pharmacokinetic profiles of drug candidates based on applied Lipinski's rules and ADMET filtering.
• Prioritizing lead compounds for combination therapy strategies based on dual-site or multitarget binding profiles.

Strengths

• The screening pipeline is standardized, combining sequence and structure-based pocket prediction, electrostatic profiling, and pharmacokinetic filtering.
• Docking was exhaustive, with 2,000 runs performed per identified binding pocket.
• Comparative analyses (RMSD, PCA, RMSF) were used to confirm conserved core folds and guide grid definition.
• Lead compounds such as temoporfin have favorable estimated binding affinities (e.g., Kd ≈ 1.2 nM).

Limitations

• The dataset is very small, with a total file size of 36.4 KB, indicating limited scope.
• Column-level documentation is absent; field semantics must be inferred after download.
• Row count is unknown, which may limit suitability assessment for large-scale modeling.

Provenance

Source

figshare

Collection Method

Data generated through homology modeling of viral proteins and virtual screening via AutoDock4/Vina.

Freshness

Last updated 2026-04-30 05:24:55; freshness should be verified.