Structure-based virtual screening pipeline with pocket detection, pharmacophore modeling, and molecular docking.
- Protein pocket druggability assessment (50 targets)
- Pharmacophore model generation and screening
- Virtual screening of 1000-compound libraries
- Molecular docking score computation and ranking
- Hit prioritization and scaffold analysis
50 targets, 1000 compounds; 22 druggable (44%); 324 hits (32.4%); Best docking=-14.33 kcal/mol
pip install numpy scipy matplotlib
python structure_based_drug_engine.pystructure-based-screening, protein-pockets, pharmacophore, virtual-screening, drug-design