METHOD AND DEVICE FOR SCREENING MOLECULES AND APPLICATION THEREOF

A method and device for screening molecules and an application thereof. The method for screening molecules comprises: obtaining a first mapping relationship between simplified molecular linear formulas and N molecular structures of M ligand molecules (S310); for at least some of the simplified molecular linear formulas of the M ligand molecules, respectively carrying out skeleton extraction on structural information of the simplified molecular linear formulas to obtain O molecular skeletons (S320); polymerizing O molecular skeletons to obtain P molecular skeleton classes (S330); and determining a second mapping relationship between the P molecular skeleton classes and the N molecular structures on the basis of the first mapping relationship (S340), so as to screen molecules matching target receptor molecules from a simplified molecular linear formula set comprising the simplified molecular linear formulas of the M ligand molecules according to the second mapping relationship. According to the method, the accu