Cover Picture: Consistent Cell‐selective Analog Series as Constellation Luminaries in Chemical Space (Mol. Inf. 12/2020). Issue 12 (1st December 2020)

• Record Type: Journal Article
• Authors: Naveja, J. Jesús; Medina‐Franco, José L.
• Is Part Of: Molecular informatics. Volume 39:Issue 12(2020)
• Page Start: n/a
• Page End: n/a
• Publication Date: 2020-12-01
• Subjects: cancer drug discovery -- constellation plots -- hit-to-lead cores -- phenotypic screening -- structure-activity relationships; Cheminformatics -- Periodicals; QSAR (Biochemistry) -- Periodicals; Structure-activity relationships (Biochemistry) -- Periodicals; Drugs -- Structure-activity relationships -- Periodicals; 615.19
• DOI: 10.1002/minf.202081201
• Languages: English
• ISSNs: 1868-1743

Abstract

Abstract : This manuscript is dedicated to all people affected directly or indirectly by the COVID‐19 pandemic.Initially proposed by Bajorath and colleagues, the concept of analog series is evolving as a novel data‐driven paradigm useful in making sense of high‐throughput screening data and other large chemical libraries. This concept allows not to talk only of individual hits in a screening, but even about potential leads or families of compounds with good performance in any large‐scale testing. In this case, we have devised new statistics to identify consistently selective analog series against specific cancer cell lines; such analog series can be seen as constellations in the chemical space containing bright stars. The flexibility of the analog series can still lead to several applications. More details can be found in the Full Paper by Jesús Naveja, and José L. Medina‐Franco, please see DOI 10.1002/minf.202000061 .