Bsh54/phytovance

Phytovance - Virtual molecular docking platform for neglected African diseases # Phytovance **Virtual screening of molecules against neglected diseases of Africa.** Phytovance is an online molecular-docking laboratory. A visitor submits a molecule (by common name or SMILES) and it is docked in real time against a validated disease target; the predicted binding pose is shown in 3D and compared against the reference drug for that target. A pre-computed library of molecules, including compounds from African medicinal plants, is also screened and ranked. Live instance: phytovance.shadrakbessanh.me > **Résumé (FR).** Phytovance est un laboratoire de criblage moléculaire en ligne > dédié aux maladies négligées d'Afrique. On teste une molécule contre une cible > protéique validée (docking AutoDock Vina), on visualise la pose 3D et on la > compare au médicament de référence. Le moteur est fondé sur une méthode publiée > et sa fiabilité est mesurée, y compris sur des complexes publics indépendants > (voir `/benchmarks`). ## Why this exists Antimalarial resistance (e.g. the *P. falciparum* DHFR S108N mutation) keeps eroding existing treatments, and neglected diseases attract little industrial drug-discovery investment. Early-stage virtual screening is cheap, fast, and a legitimate way to prioritise laboratory work, especially for under-resourced research groups. Phytovance makes that pipeline usable from a browser. ## What it does - **Live docking**: name or SMILES in, binding score + 3D pose out, compared to the reference drug for the selected target. - **Pre-computed screening**: a ranked library (drugs + African-plant compounds) per target, with drug-likeness (Lipinski) annotation. - **Multi-target ready**: diseases/targets are declared in a registry (`scripts/targets.py`); adding a disease is adding one entry. - **Openly measured**: a public `/benchmarks` page reports internal validation and an independent external redocking benchmark, with honest scope statements. ## Scientific method Every target follows the same automated pipeli …