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A Priori Estimation of Organic Reaction Yields File

Emami, Fateme S. , Vahid, Amir , Wylie, Elizabeth K. , Szymkuc, Sara , Dittwald, Piotr , Molga, Karol , Grzybowski, Bartosz A.

Article Issue Date2015-09 View155

Algorithmic Discovery of Tactical Combinations for Advanced Organic Syntheses File

Gajewska, Ewa P. , Szymkuc, Sara , Dittwald, Piotr , Startek, Michal , Popik, Oskar , Mlynarski, Jacek , Grzybowski, Bartosz A.

Article Issue Date2020-01 View95

Automatic mapping of atoms across both simple and complex chemical reactions File File

Jaworski, Wojciech , Szymkuc, Sara , Mikulak-Klucznik, Barbara , Piecuch, Krzysztof , Klucznik, Tomasz , Kazmierowski, Michal , Rydzewski, Jan , Gambin, Anna , Grzybowski, Bartosz A.

Article Issue Date2019-03 View153

Chemist Ex Machina: Advanced Synthesis Planning by Computers File

Molga, Karol , Szymkuc, Sara , Grzybowski, Bartosz A.

Article Issue Date2021-03 View130

Computational planning of the synthesis of complex natural products File File

Mikulak-Klucznik, Barbara , Golebiowska, Patrycja , Bayly, Alison A. , Popik, Oskar , Klucznik, Tomasz , Szymkuc, Sara , Gajewska, Ewa P. , Dittwald, Piotr , Staszewska-Krajewska, Olga , Beker, Wiktor , et al

Article Issue Date2020-12 View171

Computational prediction of complex cationic rearrangement outcomes File

Klucznik, Tomasz , Syntrivanis, Leonidas-Dimitrios , Bas, Sebastian , Mikulak-Klucznik, Barbara , Moskal, Martyna , Szymkuc, Sara , Mlynarski, Jacek , Gadina, Louis , Beker, Wiktor , Burke, Martin D. , et al

Article Issue Date2024-01 View189

Computer-Assisted Synthetic Planning: The End of the Beginning File

Szymkuc, Sara , Gajewska, Ewa P. , Klucznik, Tomasz , Molga, Karol , Dittwald, Piotr , Startek, Michal , Bajczyk, Michal , Grzybowski, Bartosz A.

Article Issue Date2016-05 View87

Computer-designed repurposing of chemical wastes into drugs File

Wolos, Agnieszka , Koszelewski, Dominik , Roszak, Rafal , Szymkuc, Sara , Moskal, Martyna , Ostaszewski, Ryszard , Herrera, Brenden T. , Maier, Josef M. , Brezicki, Gordon , Samuel, Jonathon , et al

Article Issue Date2022-04 View135

Computer-generated "synthetic contingency" plans at times of logistics and supply problems: scenarios for hydroxychloroquine and remdesivir File File

Szymkuc, Sara , Gajewska, Ewa P. , Molga, Karol , Wolos, Agnieszka , Roszak, Rafal , Beker, Wiktor , Moskal, Martyna , Dittwald, Piotr , Grzybowski, Bartosz A.

Article Issue Date2020-07 View121

Design and Experimental Validation of a Photocatalyst Recommender Based on a Large Language Model File File

Millward, Francis , Kulczykowski, Michal , Badland-shaw, Jay , Szymkuc, Sara , Suraksha, Rajan , Srivastawa, Aniket Kumar , Manet, Violaine , Griffin, Maire , Bryden, Megan , Comerford, Thomas , et al

Article Issue Date2026-01 View32

Discovery and Enumeration of Organic-Chemical and Biomimetic Reaction Cycles within the Network of Chemistry File

Bajczyk, Michal D. , Dittwald, Piotr , Wolos, Agnieszka , Szymkuc, Sara , Grzybowski, Bartosz A.

Article Issue Date2018-02 View86

Emergence of metabolic-like cycles in blockchain-orchestrated reaction networks File

Roszak, Rafak , Wolos, Agnieszka , Benke, Marcin , Glen, Lukasz , Konka, Jakub , Jensen, Phillip , Burgchardt, Pawek , Zadlo-Dobrowolska, Anna , Janiuk, Piotr , Szymkuc, Sara , et al

Article Issue Date2024-03 View122

Estimation of multicomponent reactions' yields from networks of mechanistic steps File

Szymkuc, Sara , Wolos, Agnieszka , Roszak, Rafal , Grzybowski, Bartosz A.

Article Issue Date2024-11 View101

Is Organic Chemistry Really Growing Exponentially? File

Szymkuc, Sara , Badowski, Tomasz , Grzybowski, Bartosz A.

Article Issue Date2021-12 View145

Linguistic measures of chemical diversity and the "keywords" of molecular collections File File

Wozniak, Michal , Wolos, Agnieszka , Modrzyk, Urszula , Gorski, Rafal L. , Winkowski, Jan , Bajczyk, Michal , Szymkuc, Sara , Grzybowski, Bartosz A. , Eder, Maciej

Article Issue Date2018-05 View223

Minimal-uncertainty prediction of general drug-likeness based on Bayesian neural networks File

Beker, Wiktor , Wolos, Agnieszka , Szymkuc, Sara , Grzybowski, Bartosz A.

Article Issue Date2020-08 View148

Network search algorithms and scoring functions for advanced-level computerized synthesis planning File

Grzybowski, Bartosz A. , Badowski, Tomasz , Molga, Karol , Szymkuc, Sara

Article Issue Date2023-01 View154

Retro-forward synthesis design and experimental validation of potent structural analogs of known drugs File

Makkawi, Ahmad , Beker, Wiktor , Wolos, Agnieszka , Manna, Sabyasachi , Roszak, Rafal , Szymkuc, Sara , Moskal, Martyna , Koshevarnikov, Aleksei , Molga, Karol , Zadlo-Dobrowolska, Anna , et al

Article Issue Date2025-05 View84

Scaffold-Directed Face Selectivity Machine-Learned from Vectors of Non-covalent Interactions File

Moskal, Martyna , Beker, Wiktor , Szymkuc, Sara , Grzybowski, Bartosz A.

Article Issue Date2021-07 View117

Synthetic connectivity, emergence, and self-regeneration in the network of prebiotic chemistry File

Wolos, Agnieszka , Roszak, Rafal , Zadlo-Dobrowolska, Anna , Beker, Wiktor , Mikulak-Klucznik, Barbara , Spolnik, Grzegorz , Dygas, Miroslaw , Szymkuc, Sara , Grzybowski, Bartosz A.

Article Issue Date2020-09 View128

Systematic, computational discovery of multicomponent and one-pot reactions File

Roszak, Rafal , Gadina, Louis , Wolos, Agnieszka , Makkawi, Ahmad , Mikulak-Klucznik, Barbara , Bilgi, Yasemin , Molga, Karol , Golebiowska, Patrycja , Popik, Oskar , Klucznik, Tomasz , et al

Article Issue Date2024-11 View113

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