Cover Picture: PubChem and ChEMBL beyond Lipinski (Mol. Inf. 5/2019). Issue 5 (23rd April 2019)

• Record Type: Journal Article
• Authors: Capecchi, Alice; Awale, Mahendra; Probst, Daniel; Reymond, Jean‐Louis
• Is Part Of: Molecular informatics. Volume 38:Issue 5(2019)
• Page Start: n/a
• Page End: n/a
• Publication Date: 2019-04-23
• Subjects: chemical space -- visualization -- fingerprints -- databases -- biomolecules; Cheminformatics -- Periodicals; QSAR (Biochemistry) -- Periodicals; Structure-activity relationships (Biochemistry) -- Periodicals; Drugs -- Structure-activity relationships -- Periodicals; 615.19
• DOI: 10.1002/minf.201980501
• Languages: English
• ISSNs: 1868-1743

Abstract

Abstract : The cover picture shows the 7 million molecules non‐Lipinski PubChem chemical space color‐coded by carbon fraction, which well separates the different compound families. A 'rainbow color scale' is used, where magenta represents the highest values, and blue represents the lowest ones. Examples of hydrocarbons (hexabenzocoronene, carbon fraction=1.0, magenta), carbohydrates (difucosyllacto‐N‐hexaose, carbon fraction=0.56, blue), peptides (exenatide, carbon fraction=0.62, green), and oligonucleotides (mipomersen sodium, carbon fraction=0.50, light blue), are reported. The shown map is interactive and can be found athttp://faerun.gdb.tools/ . More details can be found in the article by Alice Capecchi, Mahendra Awale, Daniel Probst, and Jean‐Louis Reymond. For full text, please see DOI:10.1002/minf.201900016