Effective virtual screening strategy focusing on the identification of novel Bruton's tyrosine kinase inhibitors.

•Ligand-based pharmacophore model was generated for BTK inhibitors.•Structure-based pharmacophore model of BTK was developed for the first time.•The paper first reported a parallel VS method in BTK inhibitor discovery.•Cascade docking analysis was performed for reducing the false positive molecules.•Docking results were further validated by molecular dynamics simulation study.