Computational Drug Repurposing Predictions for Chikungunya Virus Protease

A computational screening dataset of 1,820 FDA-approved compounds docked against the Chikungunya virus nsP2 protease. The dataset includes docking scores, molecular dynamics simulation results, and free energy perturbation calculations, identifying potential drug candidates like venetoclax and lapatinib. It was created by Quynh Mai Thai and last updated on 2026-05-29.

Use Cases

• Prioritizing drug candidates for experimental validation based on docking scores and molecular dynamics stability.
• Analyzing the mechanistic interaction of small molecules and peptides with the viral protease active site.
• Benchmarking computational drug repurposing strategies against a known reference inhibitor (pantinin-1).

Strengths

• Includes results for 1,820 unique compounds from FDA-approved libraries.
• Provides a multi-stage computational analysis combining docking, molecular dynamics, and free energy calculations.
• Identifies specific candidate drugs (venetoclax, lapatinib) with scores better than a reference inhibitor.

Limitations

• Row count and specific column-level documentation are unknown.
• The dataset is small at 58.9 KB, indicating limited scope.
• Data is computationally predicted and requires experimental biochemical validation.

Provenance

Source

figshare

Collection Method

Computational drug repurposing via molecular docking screens and molecular dynamics simulations.

Freshness

Last updated 2026-05-29 07:29:33.