Lost in chemical space? Maps to support organometallic catalysis

Chemistry Central Journal

Natalie Fey¹ 

[1] School of Chemistry, University of Bristol, Cantock’s Close, Bristol BS8 1TS, UK

关键词: Principal component analysis;    Organometallic catalysis;    Drug discovery;    Chemoinformatics;    Structure–property relationships;    Design of experiments;    Computational chemistry;    Chemical space;   

Others  :  1219944
DOI  :  10.1186/s13065-015-0104-5

 received in 2015-01-19, accepted in 2015-05-08,  发布年份 2015

【 摘 要 】

Descriptors calculated from molecular structures have been used to map different areas of chemical space. A number of applications for such maps can be identified, ranging from the fine-tuning and optimisation of catalytic activity and compound properties to virtual screening of novel compounds, as well as the exhaustive exploration of large areas of chemical space by automated combinatorial building and evaluation. This review focuses on organometallic catalysis, but also touches on other areas where similar approaches have been used, with a view to assessing the extent to which chemical space has been explored.

【 授权许可】

   
2015 Fey.

【 图 表 】

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