Parallel Optimization of Synthetic Pathways within the Network of Organic Chemistry
Abstract
Finding a needle in a haystack: The number of possible synthetic pathways leading to the desired target of a synthesis can be astronomical (1019 within five synthetic steps). Algorithms are described that navigate through the entire known chemical-synthetic knowledge to identify optimal synthetic pathways. Examples are provided to illustrate single-target optimization and parallel optimization of syntheses leading to multiple targets.
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Optimization by Simulated Annealing
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The 'wired' universe of organic chemistry
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Self-citationArchitecture and Evolution of Organic Chemistry
Fiałkowski, M., Bishop, K. J. M., Chubukov, V. A., Campbell, C. J., & Grzybowski, B. A. (2005) · Angewandte Chemie International Edition · doi:10.1002/anie.200502272 · Cited by 141 · see citing works
Self-citationGothard, C. M., Soh, S., Gothard, N. A., et al. (2012) · Angewandte Chemie International Edition · doi:10.1002/anie.201202155 · Cited by 103 · see citing works
Self-citationThe Core and Most Useful Molecules in Organic Chemistry
Bishop, K. J. M., Klajn, R., & Grzybowski, B. A. (2006) · Angewandte Chemie International Edition · doi:10.1002/anie.200600881 · Cited by 97 · see citing works
Self-citationArchitecture and Evolution of Organic Chemistry
Fiałkowski, M., Bishop, K. J. M., Chubukov, V. A., Campbell, C. J., & Grzybowski, B. A. (2005) · Angewandte Chemie · doi:10.1002/ange.200502272 · Cited by 36 · see citing works
Self-citationThe Core and Most Useful Molecules in Organic Chemistry
Bishop, K. J. M., Klajn, R., & Grzybowski, B. A. (2006) · Angewandte Chemie · doi:10.1002/ange.200600881 · Cited by 23 · see citing works
Self-citationSynthetic popularity reflects chemical reactivity
Kowalczyk, B., Bishop, K. J. M., Smoukov, S. K., et al. (2009) · Journal of Physical Organic Chemistry · doi:10.1002/poc.1535 · Cited by 15 · see citing works
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Computer‐Assisted Synthetic Planning: The End of the Beginning
Szymkuć, S., Gajewska, E. P., Klucznik, T., Molga, K., Dittwald, P., Startek, M., Bajczyk, M., & Grzybowski, B. A. (2016) · Angewandte Chemie International Edition · doi:10.1002/anie.201506101 · Cited by 611 · see citing works
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- Authors
- Kowalik, M., Gothard, C. M., Drews, A. M., Gothard, N. A., Weckiewicz, A., Fuller, P. E., Grzybowski, B. A., & Bishop, K. J. M.
- Affiliations
- Pennsylvania State University (US)
- Northwestern University (US)
- Corresponding author
- Grzybowski, Bartosz A.
- Bishop, Kyle J. M.
- Venue
- Angewandte Chemie International Edition
- Publisher
- Wiley
- Published
- 2012-07-13
- Volume
- 51
- Issue
- 32
- Pages
- 7928-7932
- ISSN
- 1433-7851 (ISSN-L)
- 1521-3773
- OpenAlex
- W2149423510
- Cited by
- 134
- References
- 8
- Citations by year
- 2026: 4 · 2025: 9 · 2024: 4 · 2023: 7 · 2022: 7 · 2021: 14 · 2020: 16 · 2019: 18 · 2018: 15 · 2017: 12 · 2016: 7 · 2015: 5 · 2014: 6 · 2013: 5 · 2012: 5
- FWCI
- 7.23
- Type
- journal article
- Language
- en
- Open access
- closed
- Locations
- Angewandte Chemie International Edition (publishedVersion)
- PubMed (publishedVersion)
- Scholarworks@UNIST (Ulsan National Institute of Science and Technology) (submittedVersion)
- Topics
- Physical Sciences › Computer Science › Computational Theory and Mathematics › Computational Drug Discovery Methods
- Life Sciences › Biochemistry, Genetics and Molecular Biology › Molecular Biology › Microbial Metabolic Engineering and Bioproduction
- Physical Sciences › Chemistry › Physical and Theoretical Chemistry › History and advancements in chemistry
- Keywords
- organic synthesis, parallel optimization, chemical reaction networks
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