Chemical Multiverse: An Expanded View of Chemical Space

• Published in: Molecular informatics Vol. 41; no. 11; pp. e2200116 - n/a
• Main Authors: Medina‐Franco, José L., Chávez‐Hernández, Ana L., López‐López, Edgar, Saldívar‐González, Fernanda I.
• Format: Journal Article
• Language: English
• Published: Germany Wiley Subscription Services, Inc 01.11.2022; John Wiley and Sons Inc
• Subjects: Biological Products; chemical multiverse; chemical space; Datasets; Drug Discovery; machine learning; molecular representation; Molecular Structure; Natural products; Review; Reviews; Small Molecule Libraries - chemistry; Structure-Activity Relationship; structure-property relationships; ultra-large chemical library; visualization; ultra-large chemical library; visualization; molecular representation; drug discovery; chemical multiverse; chemical space; machine learning; structure-property relationships
• ISSN: 1868-1743; 1868-1751; 1868-1751
• DOI: 10.1002/minf.202200116

Technological advances and practical applications of the chemical space concept in drug discovery, natural product research, and other research areas have attracted the scientific community‘s attention. The large‐ and ultra‐large chemical spaces are associated with the significant increase in the number of compounds that can potentially be made and exist and the increasing number of experimental and calculated descriptors, that are emerging that encode the molecular structure and/or property aspects of the molecules. Due to the importance and continued evolution of compound libraries, herein, we discuss definitions proposed in the literature for chemical space and emphasize the convenience, discussed in the literature to use complementary descriptors to obtain a comprehensive view of the chemical space of compound data sets. In this regard, we introduce the term chemical multiverse to refer to the comprehensive analysis of compound data sets through several chemical spaces, each defined by a different set of chemical representations. The chemical multiverse is contrasted with a related idea: consensus chemical space.