Conjugated polymers (CPs) exhibiting aggregation-induced emission (AIE) properties have found extensive applications in the biomedical sector due to their strong solid-state emission, enhanced light absorption capabilities, and effective production of reactive oxygen species (ROS). However, an explanation of the structure-function relationship was not provided. Herein, four CPs with AIE characteristics were synthesized by varying the composition and combination of donor-acceptor (D-A), among which PADAD' exhibited the highest ROS generation efficiency due to its D-A effect and aggregation-induced ROS generation ability. Furthermore, functionalized CPs were designed as a toolbox for biological applications using PADAD' as the skeleton. As a proof of concept, PADAD'-APT and PADAD'-GUA were synthesized by introducing target motifs designed to identify and photoinactivate tumor cells and bacteria, respectively. Thus, this platform holds great promise for biomedicine and provides ideas for the development of functionalized conjugated polymers.