Accurate and precise drug delivery is the key to successful therapy. Monoclonal antibodies, which can transport therapeutic payload to cells expressing specific markers, have paved the way for targeted drug delivery and currently show tremendous clinical success. However, in those abundant cases, when a disease cannot be characterized by a single specific marker, more sophisticated drug delivery systems are required. To enhance targeting accuracy, diverse smart materials have been proposed that can also react to stimuli like variations of pH, temperature, magnetic field, etc. Furthermore, over the past few years a new category of smart materials has emerged, which can not only respond to virtually any biochemical or physical stimulus but also simultaneously analyze several cues and, moreover, can be programmed to use Boolean logic for such analysis. These advanced biocomputing agents have the potential to become a basis for future nanorobotic devices that could overcome some of the grand challenges of modern biomedicine. Here, with a brief introduction to the multidisciplinary field of biomolecular computing, we will review the concepts of nanomaterials with built-in biocomputing capabilities, which can be potentially used for drug delivery and other theranostic applications.