Data-driven computer aided synthesis design.
Enabled by an increasing body of electronically available experimental data and by advances in computer hardware and software, new technologies are emerging that are designed to support the creativity of chemists during synthesis planning. Leading this development are innovative synthetic route prediction tools that are designed to suggest new reactions and paths to target molecules as an idea-generating engine. Other tools are using known reactions in a combinatorial fashion to suggest new routes that are cost-optimized or satisfy some other global criteria. We review the latest developments and the main tools in this domain.
Orr
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Ravitz
D020650:Combinatorial Chemistry Techniques; D017076:Computer-Aided Design; D015195:Drug Design