Stochastic Voyages into Uncharted Chemical Space Produce a Representative Library of All Possible Drug-Like Compounds

The “small molecule universe” (SMU), the set of all synthetically feasible organic molecules of 500 Da molecular weight or less, is estimated to contain over 1060 structures, making exhaustive searches for structures of interest impractical. Here, we describe the construction of a “representative un...

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Veröffentlicht in:	Journal of the American Chemical Society 2013-05, Vol.135 (19), p.7296-7303
Hauptverfasser:	Virshup, Aaron M, Contreras-García, Julia, Wipf, Peter, Yang, Weitao, Beratan, David N
Format:	Artikel
Sprache:	eng
Schlagworte:	Algorithms chemical structure Drug Design molecular weight organic compounds Small Molecule Libraries - chemistry Stochastic Processes
Online-Zugang:	Volltext
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