title: Lost in chemical space? Maps to support organometallic catalysis.
abstract: 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. Graphical abstractCartoon representation of a chemical space map.
authors.affiliation: School of Chemistry, University of Bristol, Cantock's Close, Bristol, BS8 1TS UK.
authors.forename: Natalie
authors.initials: N
authors.lastname: Fey
keywords: Chemical space; Chemoinformatics; Computational chemistry; Design of experiments; Drug discovery; Organometallic catalysis; Principal component analysis; Structure–property relationships