Metal-Aware Virtual Screening Results for Pseudomonas Aeruginosa MraY Inhibitors

A 14.3 KB dataset from a computational drug discovery workflow targeting the metal-dependent enzyme MraY in Pseudomonas aeruginosa PAO1. Tao Shen authored this dataset, which was published on figshare in April 2026. It details prioritized compounds from a library-expansion and multi-stage screening process.

Use Cases

• Analyze the relationship between predicted binding stability from microsecond MD simulations and experimental IC50/MIC values for compounds like 5311309.
• Benchmark docking and Prime/MM-GBSA rescoring performance by comparing computational rankings with subsequent in vitro growth assay results.
• Study ADMET property alerts (e.g., permeability/efflux, liver–kidney, irritation) for prioritized hits to guide lead optimization strategies.
• Examine the chemical space of candidates generated through PubChem similarity retrieval and BRICS enumeration for library design insights.

Strengths

• Dataset is openly licensed under CC-BY-4.0, permitting reuse and redistribution.
• Includes multi-faceted validation data combining computational metrics (docking scores, MD stability) with experimental bioactivity (IC50 ~15.1 μM).

Limitations

• The dataset is very small at 14.3 KB, indicating a limited number of records or features.
• Specific column names and the total row count are not provided, limiting immediate assessment of data structure.
• Focus is on a single bacterial strain (Pseudomonas aeruginosa ATCC 15692) and one target (MraY), limiting generalizability.

Provenance

Source

figshare, authored by Tao Shen.

Collection Method

Generated via a computational workflow involving metal-aware pocket modeling, similarity-guided library expansion, molecular docking, molecular dynamics simulations, and in silico ADMET profiling.

Time Range

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Freshness

Last updated April 2026, indicating it is a recent publication.

Geography

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