Articles & Whitepapers

  • Computational planning of the synthesis of complex natural products

    In this Nature paper from 2020, researchers showcased advances in computer-aided synthetic design. Prior to [...]

  • Workflow to identify alternate starting material supply chains.

    Reinforcing the supply chain of antiviral drugs with retrosynthetic software

    The coronavirus pandemic of 2020 shook global supply chains and caused widespread economic disruptions that are [...]

  • Synthesis Planning of Pupukeanane with SYNTHIA

    Synthesis Planning of Pupukeanane using SYNTHIA™

    Computer-Aided Synthesis Planning (CASP) is gaining popularity and being used in labs around the world to help speed [...]

Literature References

Artificial Intelligence for Retrosynthetic Planning Needs Both Data and Expert Knowledge.
F. Strieth-Kalthoff, S. Szymkuć, K. Molga, A. Aspuru-Guzik, F. Glorius, and B.A. Grzybowski, J. Am. Chem. Soc., 146, 16 (2024)

Computer-aided key step generation in alkaloid total synthesis.
Yingfu Lin, Rui Zhang, Di Wang, Tim Cernak, Science, 39, 6631 (2023)

Strategic elements in computer-assisted retrosynthesis: A case study of the pupukeanane natural products.
Melissa A. Hardy, Bozhao Nan, Olaf Wiest, Richmond Sarpong, Tetrahedron, 104 (2022)

Reinforcing the supply chain of umifenovir and other antiviral drugs with retrosynthetic software
Lin, Y., Zhang, Z., Mahjour, B. et al. Nat Commun 12, 7327 (2021).

Computational planning of the synthesis of complex natural products
Mikulak-Klucznik, B., Gołębiowska, P., Bayly, A.A. et al. Nature 588, 83–88 (2020).

Computer-generated “synthetic contingency” plans at times of logistics and supply problems: scenarios for hydroxychloroquine and remdesivir
Szymkuć, S.; Gajewska, E.P.; Molga, K.; Wołos, A.; Roszak, R.; Beker, W.; Moskal, M.; Dittwald, P.; Grzybowski, B.A. | Chem. Sci. (2020),11, 6736-6744

Algorithmic Discovery of Tactical Combinations for Advanced Organic Syntheses
Gajewska, E.P.; Szymkuć, S.; Dittwald, P.; Startek, M.; Popik, O.; Mlynarski, J.; Grzybowski, B.A. | Chem (2020), 6, 280-293

Method of synthesizing chemical compounds
Trice, S., Knehans, T., Wojcikowski, M. (2019). (PCT/US2019/044068, EP CN SG WO JP US).

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