Publications
Articles & Whitepapers
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
Navigating around Patented Routes by Preserving Specific Motifs along Computer-Planned Retrosynthetic Pathways
Molga, K., Dittwald, P., Grzybowski, B.A. | Chem (2019), 5, 460-473
Method of synthesizing chemical compounds
Trice, S., Knehans, T., Wojcikowski, M. (2019). (PCT/US2019/044068, EP CN SG WO JP US).
Syntheses of Diverse, Medicinally Relevant Targets Planned by Computer and Executed in the Laboratory
Grzybowski, B.A. et al., | Chem (2018), 4, 522-532
