Stochastic Voyages into Uncharted Chemical Space Produce a Representative Library of All Possible Drug-Like Compounds
| Autor: | Peter Wipf, Weitao Yang, Julia Contreras-García, Aaron M. Virshup, David N. Beratan |
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| Rok vydání: | 2013 |
| Předmět: |
Stochastic Processes
Theoretical computer science Stochastic process Chemistry Small Molecule Libraries Nanotechnology General Chemistry Biochemistry Small molecule Article Catalysis Chemical space Organic molecules Set (abstract data type) Colloid and Surface Chemistry Drug Design Algorithms Universe (mathematics) Systematic search |
| Zdroj: | Journal of the American Chemical Society. 135:7296-7303 |
| ISSN: | 1520-5126 0002-7863 |
| DOI: | 10.1021/ja401184g |
| Popis: | The “small molecule universe” (SMU), the set of all synthetically feasible organic molecules of 500 Daltons 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 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. |
| Databáze: | OpenAIRE |
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