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Chematica: A Story of Computer Code That Started to Think like a Chemist
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Artificial intelligence: A powerful paradigm for scientific research
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“Grzybowski et al. developed the Chematica program [74], now renamed Synthia, which has the ability to encode a set of rules into the machine and propose possible synthesizing routes for eight medicinally essential targets.”
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Sacha, M., Błaż, M., Byrski, P., Dąbrowski-Tumański, P., Chromiński, M., Loska, R., Włodarczyk-Pruszyński, P., & Jastrzȩbski, S. (2021) · Journal of Chemical Information and Modeling · doi:10.1021/acs.jcim.1c00537 · Cited by 198
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Zheng, S., Zeng, T., Li, C., Chen, B., Coley, C. W., Yang, Y., & Wu, R. (2022) · Nature Communications · doi:10.1038/s41467-022-30970-9 · Cited by 179
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“Some of these tools are free for registered users like Chemical.AI [15] and IBM RXN [16], whereas other tools [17–22] are commercially available.”
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Sridharan, B., Goel, M., & Priyakumar, U. D. (2022) · Chemical Communications · doi:10.1039/d1cc07035e · Cited by 54
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“Exemplary examples include the first work applying Monte Carlo tree search (MCTS) for retrosynthesis 10 , SYNTHIA 46,47 , AiZynthFinder 11–13 , ASKCOS 15 , Eli Lilly’s LillyMol retrosynthe-sis model 48 , Molecule.one’s M1 platform 49 , and IBM RXN 16,50,51 .”
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“It which reactions they choose may have caused the route failure, usually takes weeks to plan a retrosynthetic route for a single mol- they still need to evaluate the trade-ofs among a set of candidate ecule [32].”
BackgroundTeixeira, R. I., Andresini, M., Luisi, R., & Benyahia, B. (2024) · JACS Au · doi:10.1021/jacsau.4c00624 · Cited by 24
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“The “Chematica program [24]”, which has now been renamed “Syn-thia,” was created and developed with the ability to cipher a set of axioms into the computer and provide workable synthesizing paths for eight medicinally useful.”
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Metadata
- Authors
- Grzybowski, B. A., Szymkuć, S., Gajewska, E. P., Molga, K., Dittwald, P., Wołos, A., & Klucznik, T.
- Venue
- Chem
- Publisher
- Elsevier BV
- Published
- 2018-03
- Volume
- 4
- Issue
- 3
- Pages
- 390-398
- ISSN
- 2451-9294 (ISSN-L)
- OpenAlex
- W2789913372
- Cited by
- 114
- References
- 0
- Citations by year
- 2026: 11 · 2025: 12 · 2024: 19 · 2023: 32 · 2022: 7 · 2021: 15 · 2020: 11 · 2019: 7
- FWCI
- 6.17
- Type
- journal article
- Language
- en
- Open access
- bronze
- doi.org
- Licence
- Locations
- Chem (publishedVersion)
- Scholarworks@UNIST (Ulsan National Institute of Science and Technology) (submittedVersion)
- Funders
- Defense Advanced Research Projects Agency
- Topics
- Life Sciences › Pharmacology, Toxicology and Pharmaceutics › Drug Discovery › Computational Drug Discovery Methods
- Physical Sciences › Computer Science › Artificial Intelligence › AI-based Problem Solving and Planning
- Physical Sciences › Materials Science › Materials Chemistry › Machine Learning in Materials Science
- Keywords
- cheminformatics software, artificial intelligence in chemistry, retrosynthesis
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