Fig. 1

Server workflow. a Users can submit a list of mutations and a list of drugs via the Curated Kinase Docking and User Input Kinase Docking sections. The Curated Kinase Docking accesses the list of mutations in the kinases and the list of ligands in our Database, for which we have collected data of kinases with a known structure. Users can upload the structures of kinases and ligands through the User Input Kinase Docking section. b Following submission, the server will model the mutant structures and perform docking simulations. An example of a simple schematic diagram for predicting drug resistance with one kinase and one drug using our server is shown. In the original kinase structure, the wild-type generates five ensemble structures, while the mutant type introduces mutations and then generates five ensemble structures. After that, our server performs a molecular docking simulation using GOLD and AutoDock Vina. When the simulation is finished, the docking scores with the highest affinity and the corresponding conformations of the original and mutant kinases are reported to users