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A computer algorithm to discover iterative sequences of organic reactions File

Molga, Karol , Szymkuć, Sara , Gołębiowska, Patrycja , Popik, Oskar , Dittwald, Piotr , Moskal, Martyna , Roszak, Rafal , Mlynarski, Jacek , Grzybowski, Bartosz A.

Article Issue Date2022-01 View98

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

Artificial Intelligence for Retrosynthetic Planning Needs Both Data and Expert Knowledge File

Strieth-Kalthoff, Felix , Szymkuć, Sara , Molga, Karol , Aspuru-Guzik, Alan , Glorius, Frank , Grzybowski, Bartosz A.

Article Issue Date2024-04 View4

Chematica: A Story of Computer Code That Started to Think like a Chemist File

Grzybowski, Bartosz A. , Szymkuć, Sara , Gajewska, Ewa P. , Molga, Karol , Dittwald, Piotr , Wołos, Agnieszka , Klucznik, Tomasz

Article Issue Date2018-03 View100

Chemist Ex Machina: Advanced Synthesis Planning by Computers File

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

Article Issue Date2021-03 View130

Computational design of syntheses leading to compound libraries or isotopically labelled targets File File

Molga, Karol , Dittwald, Piotr , Grzybowski, Bartosz A.

Article Issue Date2019-10 View96

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 synthesis design for controlled degradation and revalorization File

Żądło-Dobrowolska, Anna , Molga, Karol , Kolodiazhna, Olga O. , Szymkuć, Sara , Moskal, Martyna , Roszak, Rafał Ł. , Grzybowski, Bartosz A.

Article Issue Date2024-05 View10

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-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

Computer-Generated, Mechanistic Networks Assist in Assigning the Outcomes of Complex Multicomponent Reactions File

Krzeszewski, Maciej , Vakuliuk, Olena , Tasior, Mariusz , Wolos, Agnieszka , Roszak, Rafal , Molga, Karol , Teimouri, Mohammad B. , Grzybowski, Bartosz A. , Gryko, Daniel T.

Article Issue Date2025-04 View91

Efficient Syntheses of Diverse, Medicinally Relevant Targets Planned by Computer and Executed in the Laboratory File File

Klucznik, Tomasz , Mikulak-Klucznik, Barbara , McCormack, Michael P. , Lima, Heather , Szymkuć, Sara , Bhowmick, Manishabrata , Molga, Karol , Zhou, Yubai , Rickershauser, Lindsey , Gajewska, Ewa P. , et al

Article Issue Date2018-03 View171

Hierarchical Reaction Logic Enables Computational Design of Complex Peptide Syntheses File

Molga, Karol , Beker, Wiktor L. , Roszak, Rafał Ł. , Czerwiński, Andrzej , Grzybowski, Bartosz A.

Article Issue Date2025-03 View7

Navigating around Patented Routes by Preserving Specific Motifs along Computer-Planned Retrosynthetic Pathways File

Molga, Karol , Dittwald, Piotr , Grzybowski, Bartosz A.

Article Issue Date2019-02 View91

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

Rapid and Accurate Prediction of pK(a) Values of C-H Acids Using Graph Convolutional Neural Networks File

Roszak, Rafal , Beker, Wiktor , Molga, Karol , Grzybowski, Bartosz A.

Article Issue Date2019-10 View139

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

Selection of cost-effective yet chemically diverse pathways from the networks of computer-generated retrosynthetic plans File

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

Article Issue Date2019-05 View71

Synergy Between Expert and Machine-Learning Approaches Allows for Improved Retrosynthetic Planning File

Badowski, Tomasz , Gajewska, Ewa P. , Molga, Karol , Grzybowski, Bartosz A.

Article Issue Date2020-01 View135

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

The logic of translating chemical knowledge into machine-processable forms: A modern playground for physical-organic chemistry File

Molga, Karol , Gajewska, Ewa P. , Szymkuć, Sara , GrzybowskiBartosz Andrzej

Article Issue Date2019-09 View88

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