期刊
DRUG DISCOVERY TODAY
卷 23, 期 6, 页码 1203-1218出版社
ELSEVIER SCI LTD
DOI: 10.1016/j.drudis.2018.02.014
关键词
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Over the past few decades, various computational methods have become increasingly important for discovering and developing novel drugs. Computational prediction of chemical reactions is a key part of an efficient drug discovery process. In this review, we discuss important parts of this field, with a focus on utilizing reaction data to build predictive models, the existing programs for synthesis prediction, and usage of quantum mechanics and molecular mechanics (QM/MM) to explore chemical reactions. We also outline potential future developments with an emphasis on pre-competitive collaboration opportunities.
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