The large- and ultra-large chemical libraries are associated with the significant increase in the number of compounds that can be made and exist and the increasing number of emerging experimental and calculated descriptors that encode the molecular structure and/or property aspects of the molecules. Due to the importance and continued evolution of enumerated chemical libraries, herein, we discuss the application of complementary descriptors to generate a global and comprehensive perspective of compound data sets' chemical and molecular space. We present the concept of chemical multiverses and contrast them to consensus molecular multiverses in support of chemical library enumeration.

Exploring the chemical and molecular multiverses of enumerated chemical libraries

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