| Computer‐assisted synthetic planning: the end of the beginning S Szymkuć, EP Gajewska, T Klucznik, K Molga, P Dittwald, M Startek, ... Angewandte Chemie International Edition 55 (20), 5904-5937, 2016 | 601 | 2016 |
| Efficient syntheses of diverse, medicinally relevant targets planned by computer and executed in the laboratory T Klucznik, B Mikulak-Klucznik, MP McCormack, H Lima, S Szymkuć, ... Chem 4 (3), 522-532, 2018 | 323 | 2018 |
| Computational planning of the synthesis of complex natural products B Mikulak-Klucznik, P Gołębiowska, AA Bayly, O Popik, T Klucznik, ... Nature 588 (7836), 83-88, 2020 | 220 | 2020 |
| Predicting the outcomes of organic reactions via machine learning: are current descriptors sufficient? G Skoraczyński, P Dittwald, B Miasojedow, S Szymkuć, EP Gajewska, ... Scientific reports 7 (1), 3582, 2017 | 150 | 2017 |
| Synthetic connectivity, emergence, and self-regeneration in the network of prebiotic chemistry A Wołos, R Roszak, A Żądło-Dobrowolska, W Beker, B Mikulak-Klucznik, ... Science 369 (6511), eaaw1955, 2020 | 133 | 2020 |
| Chematica: a story of computer code that started to think like a chemist BA Grzybowski, S Szymkuć, EP Gajewska, K Molga, P Dittwald, A Wołos, ... Chem 4 (3), 390-398, 2018 | 92 | 2018 |
| Automatic mapping of atoms across both simple and complex chemical reactions W Jaworski, S Szymkuć, B Mikulak-Klucznik, K Piecuch, T Klucznik, ... Nature communications 10 (1), 1434, 2019 | 87 | 2019 |
| Computer-designed repurposing of chemical wastes into drugs A Wołos, D Koszelewski, R Roszak, S Szymkuć, M Moskal, R Ostaszewski, ... Nature 604 (7907), 668-676, 2022 | 53 | 2022 |
| Chemist ex machina: advanced synthesis planning by computers K Molga, S Szymkuc, BA Grzybowski Accounts of chemical research 54 (5), 1094-1106, 2021 | 49 | 2021 |
| Minimal-uncertainty prediction of general drug-likeness based on Bayesian neural networks W Beker, A Wołos, S Szymkuć, BA Grzybowski Nature Machine Intelligence 2 (8), 457-465, 2020 | 49 | 2020 |
| Algorithmic discovery of tactical combinations for advanced organic syntheses EP Gajewska, S Szymkuć, P Dittwald, M Startek, O Popik, J Mlynarski, ... Chem 6 (1), 280-293, 2020 | 44 | 2020 |
| The logic of translating chemical knowledge into machine-processable forms: a modern playground for physical-organic chemistry K Molga, EP Gajewska, S Szymkuć, BA Grzybowski Reaction Chemistry & Engineering 4 (9), 1506-1521, 2019 | 41 | 2019 |
| Linguistic measures of chemical diversity and the “keywords” of molecular collections M Woźniak, A Wołos, U Modrzyk, RL Górski, J Winkowski, M Bajczyk, ... Scientific reports 8 (1), 7598, 2018 | 32 | 2018 |
| Computergestützte Syntheseplanung: Das Ende vom Anfang S Szymkuć, EP Gajewska, T Klucznik, K Molga, P Dittwald, M Startek, ... Angewandte Chemie 128 (20), 6004-6040, 2016 | 27 | 2016 |
| Scaffold‐directed face selectivity machine‐learned from vectors of non‐covalent interactions M Moskal, W Beker, S Szymkuć, BA Grzybowski Angewandte Chemie International Edition 60 (28), 15230-15235, 2021 | 24 | 2021 |
| Network search algorithms and scoring functions for advanced‐level computerized synthesis planning BA Grzybowski, T Badowski, K Molga, S Szymkuć Wiley Interdisciplinary Reviews: Computational Molecular Science 13 (1), e1630, 2023 | 22 | 2023 |
| A priori estimation of organic reaction yields FS Emami, A Vahid, EK Wylie, S Szymkuć, P Dittwald, K Molga, ... Angewandte Chemie International Edition 54 (37), 10797-10801, 2015 | 22 | 2015 |
| Artificial Intelligence for Retrosynthetic Planning Needs Both Data and Expert Knowledge F Strieth-Kalthoff, S Szymkuc, K Molga, A Aspuru-Guzik, F Glorius, ... Journal of the American Chemical Society 146 (16), 11005-11017, 2024 | 20 | 2024 |
| A computer algorithm to discover iterative sequences of organic reactions K Molga, S Szymkuć, P Gołębiowska, O Popik, P Dittwald, M Moskal, ... Nature Synthesis 1 (1), 49-58, 2022 | 20 | 2022 |
| Suggestions for second-pass anti-COVID-19 drugs based on the Artificial Intelligence measures of molecular similarity, shape and pharmacophore distribution. M Moskal, W Beker, R Roszak, EP Gajewska, A Wołos, K Molga, ... | 20 | 2020 |