Illustrative Sample Report • TX-SAMPLE-001
Hit Triage & Confidence Pack
Example target: Human Adenosine A2A Receptor (PDB: 3EML)
Executive Summary
This illustrative workflow shows how a structured hit-triage engagement can narrow a large compound set into a smaller, reviewable shortlist for downstream experimental follow-up. In this example, a high-throughput virtual screening campaign against the Adenosine A2A Receptor produced a ranked candidate set with favorable docking scores, ligand-efficiency characteristics, and binding-mode features consistent with the defined screening context.
Top Ranked Hits
Sample preview| Rank | Compound ID | Vina Score (kcal/mol) | Ligand Efficiency | MW (Da) | TPSA (Ų) |
|---|---|---|---|---|---|
| #1 | ZINC00023412 | -10.4 | 0.42 | 345.2 | 89.4 |
| #2 | ZINC00059281 | -10.1 | 0.39 | 382.1 | 92.1 |
| #3 | CHEMBL45210 | -9.8 | 0.45 | 310.5 | 78.3 |
| #4 | CHEM_88291 | -9.6 | 0.41 | 333.0 | 85.2 |
Sample preview only — top 4 of 50 shortlisted candidates shown.
Binding Mode Analysis
Key Interactions
- Hydrogen bond with Asn253 (2.8 Å)
- π-stacking interaction with Phe168
- Hydrophobic enclosure by Leu249 and Ile274
Illustrative insight: In this sample, the top-ranked compound occupies a similar sub-pocket to the reference ligand, supporting its inclusion in the shortlisted follow-up set.
Methodology Details
Software Versions
AutoDock Vina 1.2.3
OpenBabel 3.1.1
MGLTools 1.5.7
Search Space
Center: 12.0, -5.3, 22.1
Size: 20Å × 20Å × 20Å
Exhaustiveness: 32
Execution Context
Managed workflow environment
Containerized screening run
Illustrative runtime summary
Notes & Caveats
This sample illustrates how ranked computational outputs can be packaged for internal review and experimental planning.
Rankings should be interpreted within the defined screening context and should not be treated as stand-alone evidence of biological success.
Final candidate selection should always incorporate assay design, chemistry constraints, and experimental priorities specific to the program.
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