Generating bioactive compounds within the physicochemical-relevant chemical space is highly desirable in drug discovery. Thus, de novo design is an attractive approach to generate focused libraries with a desired or predicted bioactivity towards a biochemical or molecular target. Indeed, other than the common and traditional general screening compound libraries, chemical vendors and commercial companies are developing focused libraries of chemical compounds, as well as fragments (privileged fragments) focused on various targets of therapeutic relevance . Although the physical samples (compound material) of the compounds are readily available for experimental screening in, for example, high-throughput or mediumthroughput mode, the chemical structures are publicly accessible and can be used for benchmarking computational studies.