TEM Beta-Lactamase Inhibitor Candidates: 55 Shortlisted Compounds with Docking Scores

3576 antibacterial compounds were screened for drug-like properties to find potential inhibitors of TEM beta-lactamase enzymes in Escherichia coli. Aditi Roy published the results on figshare in May 2026, listing 55 shortlisted compounds with molecular docking, dynamics, and density functional theory analysis. The dataset highlights compound 344,265 as a promising lead with high binding affinities to TEM-1 and TEM-235.

Use Cases

• Ranking potential drug candidates based on binding affinity scores like -8.5 kcal/mol for TEM-1.
• Analyzing structure-activity relationships based on H-bonding and intermolecular interaction data.
• Validating computational screening pipelines using a set of 55 pre-filtered, drug-like compounds.
• Studying chemical stability of lead compounds using HOMO-LUMO energy gap information.

Strengths

• Clear, focused scope on 55 shortlisted compounds from an initial screen of 3576.
• Includes specific, quantitative results like binding affinities of -8.5 kcal/mol and -8.4 kcal/mol.
• Data is associated with a detailed research methodology described in the summary.

Limitations

• The dataset is very small at 11.3 KB, indicating limited scope.
• Column-level documentation is absent; field semantics must be inferred after download.
• Row count is unknown, which may limit suitability assessment.

Provenance

Source

figshare, author Aditi Roy.

Collection Method

Generated via integrated computational approaches including virtual screening, molecular docking, dynamics, and density functional theory.

Freshness

Last updated 2026-05-20 05:47:55; freshness should be verified.