Journal
CHEMISTRY CENTRAL JOURNAL
Volume 9, Issue -, Pages -Publisher
SPRINGEROPEN
DOI: 10.1186/s13065-015-0104-5
Keywords
Chemical space; Computational chemistry; Design of experiments; Structure-property relationships; Chemoinformatics; Drug discovery; Organometallic catalysis; Principal component analysis
Categories
Funding
- Dial-a-Molecule Network
- Engineering and Physical Sciences Research Council [EP/K004840/1, EP/E059376/1] Funding Source: researchfish
- EPSRC [EP/K004840/1, EP/E059376/1] Funding Source: UKRI
Ask authors/readers for more resources
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.
Authors
I am an author on this paper
Click your name to claim this paper and add it to your profile.
Reviews
Recommended
No Data Available