Another way of facilitating the design of integrated catalytic systems is to use simulations and predictions that evaluate structure-activity-selectivity relationships to identify the best catalyst in a timely manner. However, choosing the best catalyst for a specific reaction in an integrated system is different from choosing the best catalyst for an isolated reaction, and a holistic view is needed that takes into account all the contributing reactions. In this regard, screening of catalysts for isolated reactions should be coupled with first-principles calculations and data science to optimize the integrated system. Computer-assisted calculations can also be used in conjunction with high-throughput automation 148 to further expedite screening and streamline the synthetic routes to achieve high efficiency, low waste, and low cost.