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Showing results 1 to 8 of 8

Publication Date2020-12 Computational planning of the synthesis of complex natural products
Barbara Mikulak-Klucznik; Patrycja Gołębiowska; Alison A. Bayly, et al
Nature, v.588, pp.83 - 88
Publication Date2020-07 Computer-generated "synthetic contingency" plans at times of logistics and supply problems: Scenarios for hydroxychloroquine and remdesivir
Sara Szymkuć; Ewa P. Gajewska; Karol Molga, et al
CHEMICAL SCIENCE, v.11, no.26, pp.6736 - 6744
Publication Date2018-08 Control and Switching of Charge-Selective Catalysis on Nanoparticles by Counterions
Qiang Zhuang; Zhijie Yang; Yaroslav I. Sobolev, et al
ACS CATALYSIS, v.8, no.8, pp.7469 - 7474
Publication Date2020-08 Minimal-uncertainty prediction of general drug-likeness based on Bayesian neural networks
Wiktor Beker; Agnieszka Wołos; Sara Szymkuć, et al
Nature Machine Intelligence, v.2, no.8, pp.457 - 465
Publication Date2021-02-03 On-Nanoparticle Gating Units Render an Ordinary Catalyst Substrate- and Site-Selective
Minju Kim; Miroslaw Dygas; Yaroslav I. Sobolev, et al
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, v.143, no.4, pp.1807 - 1815
Publication Date2019-03 Prediction of major regio-, site-, and diastereoisomers in Diels-Alder reactions using machine-learning: The importance of physically meaningful descriptors
Wiktor Beker; Ewa Gajewska; Tomasz Badowski, et al
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION, v.58, no.14, pp.4515 - 4519
Publication Date2019-10 Rapid and Accurate Prediction of p Ka Values of C-H Acids Using Graph Convolutional Neural Networks
Rafał Roszak; Wiktor Beker; Karol Molga, et al
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, v.141, no.43, pp.17142 - 17149
Publication Date2020-09 Synthetic connectivity, emergence, and self-regeneration in the network of prebiotic chemistry
Agnieszka Wołos; Rafał Roszak; Anna Żądło-Dobrowolska, et al
Science, v.369, no.6511, pp.1 - 12

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