Virtual Screening Results for Pseudomonas aeruginosa MraY Inhibitors

A dataset documents a computational workflow identifying potential inhibitors for the MraY enzyme in Pseudomonas aeruginosa. It contains prioritized compounds, their docking scores, molecular dynamics stability metrics, and in vitro activity data like IC50 and MIC values. The dataset was authored by Tao Shen and published on figshare in April 2026.

Use Cases

• Analyze the correlation between Prime/MM-GBSA rescoring values and experimental IC50 values for prioritized compounds.
• Compare the structural stability of compounds 6675, 2733768, and 5311309 using metrics from 1-microsecond molecular dynamics simulations.
• Filter candidate compounds based on in silico ADMET properties such as hERG, AMES, permeability, and liver-kidney toxicity alerts.
• Validate the metal-aware docking model by examining the retention of key hotspot interactions for compound 5311309.

Strengths

• Includes experimental validation data with specific IC50 (~15.1 μM) and MIC (64 μM) measurements for the top hit.
• Results are derived from a multi-stage workflow combining library expansion, docking, and 1-microsecond molecular dynamics simulations.

Limitations

• The dataset is small at 92.4 KB, indicating limited scope, likely containing only final results for a handful of compounds.
• Unknown row and column counts prevent assessment of data volume and feature diversity.

Provenance

Source

figshare, authored by Tao Shen.

Collection Method

Generated via a computational workflow involving similarity-guided library expansion, molecular docking, Prime/MM-GBSA rescoring, and molecular dynamics simulations.

Freshness

Last updated in April 2026.