The derived USPTO amide coupling dataset is notable for its open-sourced availability, enabling reproducibility by others. We focus on the biological activity and practical applications of the product space, as shown in the grey scatters in Figure , underscoring their potential significance in various fields. However, given that many USPTO substrates are derived from patented molecules, synthesizing them can be difficult. We could only use the USPTO space to calibrate the size of the virtual product space. To develop a virtual product space for the purpose of strategic HTE substrate selection, we focused on buyable substrates.