Chemical Network Algorithms for the Risk Assessment and Management of Chemical Threats*
This work was supported by the Non‐equilibrium Energy Research Center (NERC) at Northwestern, which is an Energy Frontier Research Center funded by the U.S. Department of Energy under Award Number DE‐SC0000989.
Abstract
A network of chemical threats: Current regulatory protocols are insufficient to monitor and block many short‐route syntheses of chemical weapons, including those that start from household products. Network searches combined with game‐theory algorithms provide an effective means of identifying and eliminating chemical threats. (Picture: an algorithm‐detected pathway that yields sarin (bright red node) in three steps from unregulated substances.)
Number of times cited: 14
- Yeonjoon Kim, Jin Woo Kim, Zeehyo Kim and Woo Youn Kim, Efficient prediction of reaction paths through molecular graph and reaction network analysis, Chemical Science, 10.1039/C7SC03628K, (2018).
- George M. Whitesides, Complex Organic Synthesis: Structure, Properties, and/or Function?, Israel Journal of Chemistry, 58, 1-2, (142-150), (2018).
- Pei‐Qiang Huang, Richard P. Hsung, Zhi‐Xiong Ma and Zhu‐Jun Yao, Concluding Remarks and Perspectives, Efficiency in Natural Product Total Synthesis, (465-477), (2018).
- Bartosz Tylkowski and Mauro Fianchini, Synthesis meets theory: Past, present and future of rational chemistry, Physical Sciences Reviews, 2, 12, (2017).
- Sara Szymkuć, Ewa P. Gajewska, Tomasz Klucznik, Karol Molga, Piotr Dittwald, Michał Startek, Michał Bajczyk and Bartosz A. Grzybowski, , Angewandte Chemie, 128, 20, (6004-6040), (2016).
- Sara Szymkuć, Ewa P. Gajewska, Tomasz Klucznik, Karol Molga, Piotr Dittwald, Michał Startek, Michał Bajczyk and Bartosz A. Grzybowski, Computer‐Assisted Synthetic Planning: The End of the Beginning, Angewandte Chemie International Edition, 55, 20, (5904-5937), (2016).
- Monika Kruszyk, Mikkel Jessing, Jesper Langgaard Kristensen and Morten Jørgensen, Computational Methods to Predict the Regioselectivity of Electrophilic Aromatic Substitution Reactions of Heteroaromatic Systems, The Journal of Organic Chemistry, 10.1021/acs.joc.6b00584, 81, 12, (5128-5134), (2016).
- Maike Bergeler, Gregor N. Simm, Jonny Proppe and Markus Reiher, Heuristics-Guided Exploration of Reaction Mechanisms, Journal of Chemical Theory and Computation, 10.1021/acs.jctc.5b00866, 11, 12, (5712-5722), (2015).
- Andrea Cadeddu, Elizabeth K. Wylie, Janusz Jurczak, Matthew Wampler‐Doty and Bartosz A. Grzybowski, Organic Chemistry as a Language and the Implications of Chemical Linguistics for Structural and Retrosynthetic Analyses, Angewandte Chemie International Edition, 53, 31, (8108-8112), (2014).
- Andrea Cadeddu, Elizabeth K. Wylie, Janusz Jurczak, Matthew Wampler‐Doty and Bartosz A. Grzybowski, Organic Chemistry as a Language and the Implications of Chemical Linguistics for Structural and Retrosynthetic Analyses, Angewandte Chemie, 126, 31, (8246-8250), (2014).
- Orr Ravitz, Data-driven computer aided synthesis design, Drug Discovery Today: Technologies, 10, 3, (e443), (2013).
- Bruce C. Gibb, Big (chemistry) data, Nature Chemistry, 5, 4, (248), (2013).
- John R. Proudfoot, Reaction Schemes Visualized in Network Form: The Syntheses of Strychnine as an Example, Journal of Chemical Information and Modeling, 10.1021/ci300556b, 53, 5, (1035-1042), (2013).
- Yanan Ren, Xiaojie Liu, Litao Liu and Lei Shi, Measuring the Resource Productivity of Crude Oil: A Chemical Network and its Application, Journal of Industrial Ecology, , (2017).





