Peptide-drug conjugates (PDCs) are a class of novel molecules widely designed and synthesized for delivering payload drugs. The peptide part plays a vital role in the whole molecule, because they determine the ability of the molecules to penetrate the membrane and target to the specific targets. Here, we introduce the source of different kinds of cell-penetrating peptides (CPPs) and cell-targeting peptides (CTPs) that have been used or could be used in constructing PDCs as well as their latest application in delivering drugs. What's more, the approaches of developing CPPs and CTPs and the techniques to discover novel peptides are focused on and summarized in the review. This review aims to help relevant researchers fast understand the research status of peptides in PDCs and carry forward the process of novel peptides discovery.