Layered Evidence Integration across Network Pharmacology, Docking and Dynamics
Graphical abstract
Summary
Evidence is organised across compounds, targets, pathways, structural poses and dynamic stability to build traceable priorities. The graphical abstract connects network, functional and structural results across the evidence layers. The cross-layer results establish focused priorities for targets, pathways and mechanistic investigation. The result-focused presentation supports efficient review of the main evidence and research priorities. It also supports focused comparison across the disclosed computational results.
Computational results
Target screening results
Public targets of small molecules and diseases, as shown in the Venn diagram. Figure 1, public targets for small molecules and diseases, as shown in the Venn diagram.
This figure presents the principal structures and trends in “Target screening results” and connects them to the case-level ranking and result interpretation.
Results of matching
Scroll horizontally when the table is wider than the page
| Target_name | Ligand_name | Docking_score(kcal/mol) |
|---|---|---|
| Target B | Compound A | -6.1 |
| Target C | Compound A | -7.3 |
| Target D | Compound A | -6.9 |
| Target F | Compound A | -7.8 |
| Target G | Compound A | -7.7 |
| Target H | Compound A | -7.2 |
| Target A | Compound A | -8.5 |
| Target E | Compound A | -8.1 |
This table consolidates the key comparisons in “Results of matching”, making differences across conditions and candidates directly reviewable.
Figure 2a、Target A_Compound Acomplex's binding mode; (A) Overall view of small molecules and proteins combined; (B) Local view, with the Mediterranean Redstick as small molecule; (C) Light Green Cartoon as a binding of amino acids at the site; and (C).
This figure presents the principal structures and trends in “Results of matching” and connects them to the case-level ranking and result interpretation.
Full case PDF
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