Chemical space

View of PubChem chemical space; a projection of the 42-dimensional molecular quantum numbers (MQN) properties of compounds in PubChem (5 virtually created libraries of compounds) using PCA. Color coding is according to fraction of ring atoms in molecules (blue 0, red 1).[1]

Chemical space is a concept in cheminformatics referring to the property space spanned by all possible molecules and chemical compounds adhering to a given set of construction principles and boundary conditions. It contains millions of compounds which are readily accessible and available to researchers. It is a library used in the method of molecular docking.[2]

  1. ^ Reymond, J.-L.; Awale, M. (2012). "Exploring chemical space for drug discovery using the chemical universe database". ACS Chem. Neurosci. 3 (9): 649–657. doi:10.1021/cn3000422. PMC 3447393. PMID 23019491.
  2. ^ Rudling, Axel; Gustafsson, Robert; Almlöf, Ingrid; Homan, Evert; Scobie, Martin; Warpman Berglund, Ulrika; Helleday, Thomas; Stenmark, Pål; Carlsson, Jens (2017-10-12). "Fragment-Based Discovery and Optimization of Enzyme Inhibitors by Docking of Commercial Chemical Space". Journal of Medicinal Chemistry. 60 (19): 8160–8169. doi:10.1021/acs.jmedchem.7b01006. ISSN 1520-4804. PMID 28929756.