Abstract
Computer assisted synthetic scheme designing is aimed at accelerating the process by which chemists can decide how small molecule compounds can be synthesized. The ideal tools are expected to consider molecular structure as input and provide a sorted list of detailed reaction schemes with series of chemically feasible reaction steps as an output. Earlier, work associated with this field relied on expert-crafted reaction rules and heuristics to describe possible retrosynthetic disconnections and selectivity rules but suffered from some of the issue including incompleteness, infeasible suggestions, and human bias. Nowadays, it has become possible to construct and validate purely data-driven approaches to synthesis planning with the relatively recent availability of large reaction corpora (such as USPTO, Reaxys, and SciFinder databases), consisting of millions of tabulated reaction examples to. In this chapter, all such tools and techniques are discussed.
Published Version
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