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

Publication ,  Journal Article
Virshup, AM; Contreras-García, J; Wipf, P; Yang, W; Beratan, DN
Published in: Journal of the American Chemical Society
May 2013

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.

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Published In

Journal of the American Chemical Society

DOI

EISSN

1520-5126

ISSN

0002-7863

Publication Date

May 2013

Volume

135

Issue

19

Start / End Page

7296 / 7303

Related Subject Headings

  • Stochastic Processes
  • Small Molecule Libraries
  • General Chemistry
  • Drug Design
  • Algorithms
  • 40 Engineering
  • 34 Chemical sciences
  • 03 Chemical Sciences
 

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Virshup, A. M., Contreras-García, J., Wipf, P., Yang, W., & Beratan, D. N. (2013). Stochastic voyages into uncharted chemical space produce a representative library of all possible drug-like compounds. Journal of the American Chemical Society, 135(19), 7296–7303. https://doi.org/10.1021/ja401184g
Virshup, Aaron M., Julia Contreras-García, Peter Wipf, Weitao Yang, and David N. Beratan. “Stochastic voyages into uncharted chemical space produce a representative library of all possible drug-like compounds.Journal of the American Chemical Society 135, no. 19 (May 2013): 7296–7303. https://doi.org/10.1021/ja401184g.
Virshup AM, Contreras-García J, Wipf P, Yang W, Beratan DN. Stochastic voyages into uncharted chemical space produce a representative library of all possible drug-like compounds. Journal of the American Chemical Society. 2013 May;135(19):7296–303.
Virshup, Aaron M., et al. “Stochastic voyages into uncharted chemical space produce a representative library of all possible drug-like compounds.Journal of the American Chemical Society, vol. 135, no. 19, May 2013, pp. 7296–303. Epmc, doi:10.1021/ja401184g.
Virshup AM, Contreras-García J, Wipf P, Yang W, Beratan DN. Stochastic voyages into uncharted chemical space produce a representative library of all possible drug-like compounds. Journal of the American Chemical Society. 2013 May;135(19):7296–7303.
Journal cover image

Published In

Journal of the American Chemical Society

DOI

EISSN

1520-5126

ISSN

0002-7863

Publication Date

May 2013

Volume

135

Issue

19

Start / End Page

7296 / 7303

Related Subject Headings

  • Stochastic Processes
  • Small Molecule Libraries
  • General Chemistry
  • Drug Design
  • Algorithms
  • 40 Engineering
  • 34 Chemical sciences
  • 03 Chemical Sciences