To highlight the applicability of the workflow, we will first demonstrate how MCAs and MAAs can provide insights into the selectivity of chemical reactions. In Figure , we show two examples of synthesizing the antiretroviral drug Raltegravir that is used to treat HIV infections. The first example is an experimentally reported procedure from the work of Caputo et al. and the second example is a predicted retrosynthetic route by Manifold, which is a CASP tool from PostEra . The most nucleophilic and electrophilic sites for each structure are highlighted in green and blue, respectively, and additional values can be found in the supporting information.