Virtual Screening Results for SARS-CoV-2 Viroporin E Inhibitors

A computational pharmacology dataset from Jorge Samuel León-Magdaleno, uploaded in April 2026. It contains results from a virtual screening of 6,287 compounds from the ASINEX antiviral library against the SARS-CoV-2 envelope protein (viroporin E). Eight promising inhibitor candidates were identified based on docking scores, molecular dynamics simulations, and ADMET property analysis.

Use Cases

• Evaluating docking scores and binding interactions for potential viroporin E inhibitors.
• Comparing ADMET properties of candidate compounds against known natural controls.
• Analyzing molecular dynamics simulation results for binding site stability.
• Identifying new antiviral molecules based on virtual screening of a commercial library.
• Assessing the safety profile of compounds using ProTox-III evaluation results.

Strengths

• Screening results for 6,287 compounds from a specific antiviral library.
• Eight candidate inhibitors identified with detailed computational validation.
• Includes ADMET analysis, molecular dynamics simulations, and MM-PBSA binding free energy calculations.
• Compares candidates against 11 known viroporin E inhibitor controls.

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 small (368.8 KB), indicating limited scope.

Provenance

Source

figshare

Collection Method

Virtual screening using docking programs on an NMR-resolved viroporin structure.

Freshness

Last updated 2026-04-25 17:56:47; freshness should be verified.