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Data-driven computer aided synthesis design.

作者信息

Ravitz Orr

出版信息

Drug Discov Today Technol. 2013 Sep;10(3):e443-9. doi: 10.1016/j.ddtec.2013.01.005.

DOI:10.1016/j.ddtec.2013.01.005
PMID:24050141
Abstract

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.

摘要

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