Virtual screening method of antitumor drug, CDK5 drug and antitumor drug

The invention relates to the field of antineoplastic, in particular to a virtual screening method of antineoplastic drugs, CDK5 drugs and antineoplastic drugs. The method comprises the following steps: S1, predicting a binding site of a receptor protein and a ligand by taking CDK5 as the receptor protein; s2, carrying out shape construction on ligands in the binding sites, carrying out matching screening on a Specs database through the constructed shapes, sorting the ligands according to shape scores, and selecting the ligands which are matched and sorted in the front; s3, performing molecular docking on a shape screening result; and S4, sequencing the docking conformations in a conformation analysis scoring mode, and preliminarily determining the targeted CDK5 drug. According to the method, virtual screening of the Specs database can be realized on the basis of proper shape, molecular docking and conformation analysis, compounds with better shape matching and better docking capabilities are screened out, and