Stochastic voyages into uncharted chemical space produce a representative library of all possible drug-like compounds.

Journal Article (Journal Article)

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 10(60) structures, making exhaustive searches for structures of interest impractical. Here, we describe the construction of a "representative universal library" spanning the SMU that samples the full extent of feasible small molecule chemistries. This library was generated using the newly developed Algorithm for Chemical Space Exploration with Stochastic Search (ACSESS). ACSESS makes two important contributions to chemical space exploration: it allows the systematic search of the unexplored regions of the small molecule universe, and it facilitates the mining of chemical libraries that do not yet exist, providing a near-infinite source of diverse novel compounds.

Full Text

Duke Authors

Cited Authors

  • Virshup, AM; Contreras-García, J; Wipf, P; Yang, W; Beratan, DN

Published Date

  • May 2013

Published In

Volume / Issue

  • 135 / 19

Start / End Page

  • 7296 - 7303

PubMed ID

  • 23548177

Pubmed Central ID

  • PMC3670418

Electronic International Standard Serial Number (EISSN)

  • 1520-5126

International Standard Serial Number (ISSN)

  • 0002-7863

Digital Object Identifier (DOI)

  • 10.1021/ja401184g


  • eng