Molecular Docking
0 SCREENING RESULTSFlavonoid multi-objective screening scores for HIV-TB co-infection protein pairs. Binding scores from docking simulation (scripts/05_screening.py). 0 protein–ligand combinations evaluated.
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Screening Results
protein–flavonoid pairs
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Top Binding Score
s_bind (normalised 0–1)
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Top Flavonoid
rank #1
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Flavonoids Tested
including quercetin, myricetin
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Binding Score vs Overall Score
Color = uncertainty (MC Dropout). Higher binding + lower uncertainty = top candidates.
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Multi-Objective Scoring Weights (Eq. 4.1)
w_structural (s_struct)0.25
w_functional (s_func)0.2
w_binding (s_bind)0.2
w_immune (s_immune)0.15
w_xai (s_xai)0.1
Score = 0.25·s_struct + 0.20·s_func + 0.20·s_bind + 0.15·s_immune + 0.10·s_xai
Top 0 Screening Candidates
| Rank | Flavonoid | HIV Protein | MTB Protein | Linker L | s_bind | s_struct | s_func | Overall | Uncertainty |
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