PlantP450Dock: an Automated Molecular Docking Pipeline of Plant Cytochrome P450s (opens in new tab)

Cytochrome P450 enzymes (CYPs) are the primary drivers of chemical diversity in plant secondary metabolism, yet fewer than 10% of plant P450s have been functionally characterized. Computational docking offers a scalable approach to prioritize candidates for experimental validation, but existing workflows are ill-suited for plant P450s due to the absence of the heme cofactor in AlphaFold-predicted structures and the lack of objective criteria for flexible residue selection. Here we present Pla...