N094-0017: Computational Screening Data for a Novel AmpC β-Lactamase Inhibitor

374 compounds from the ChemDiv library were screened to identify a novel inhibitor of AmpC β-lactamase, a key enzyme in multidrug-resistant Pseudomonas aeruginosa. The top candidate, N094-0017, showed a binding energy of -5.6 kcal/mol and favorable pharmacokinetic profiles in SwissADME analysis. This dataset, authored by Santhosh Mudipalli Elavarasu and last updated in May 2026, contains the results of molecular dynamics simulations and free energy perturbation calculations.

Use Cases

• Training ML models for virtual screening based on binding affinity and pharmacokinetic profiles.
• Benchmarking molecular dynamics simulation stability using RMSD, RMSF, and SASA profiles.
• Analyzing structure-activity relationships for natural-compound-derived scaffolds against β-lactamases.

Strengths

• Includes specific quantitative results for the lead compound, such as a binding energy of -5.6 kcal/mol and a binding free energy of ~40 kJ/mol.
• Pharmacokinetic profiling was performed using the established SwissADME tool, suggesting a standardized analysis.
• Released under a permissive CC-BY-4.0 license, allowing for broad reuse and modification.

Limitations

• Column-level documentation is absent; field semantics must be inferred after download.
• Row count is unknown, which may limit suitability assessment for large-scale analysis.
• The dataset is small (794.1 KB), indicating a limited scope focused on a specific screening campaign.

Provenance

Source

figshare

Collection Method

Computational screening of a 374-compound library, followed by pharmacokinetic profiling and molecular dynamics simulations.

Freshness

Last updated 2026-05-19 05:38:21; freshness should be verified.