Venom Peptide Databases UniProt & ToxinProt

Data Curation & Redundancy Removal

Motif Discovery MEME Suite

3D Structure Prediction AlphaFold2 / RosettaFold

Annotated Peptide Library

Disease Targets e.g., Oncoproteins

Molecular Docking HADDOCK

Molecular Dynamics GROMACS/AMBER

Binding Free Energy MM/GBSA

Energetic Profiles & Interaction Hotspots

Integrated Feature Set

Feature Engineering

Train Ensemble ML Model Random Forest, XGBoost

Ranked Candidate List

Validated Pipeline & Shortlist for Experimental Validation