Ultrahigh-throughput experimentation for information-rich chemical synthesis
Conspectus The incorporation of data science is revolutionizing organic chemistry. It is
becoming increasingly possible to predict reaction outcomes with accuracy, computationally …
becoming increasingly possible to predict reaction outcomes with accuracy, computationally …
Computational planning of the synthesis of complex natural products
B Mikulak-Klucznik, P Gołębiowska, AA Bayly, O Popik… - Nature, 2020 - nature.com
Training algorithms to computationally plan multistep organic syntheses has been a
challenge for more than 50 years,,,,,–. However, the field has progressed greatly since the …
challenge for more than 50 years,,,,,–. However, the field has progressed greatly since the …
Chemist ex machina: advanced synthesis planning by computers
K Molga, S Szymkuc… - Accounts of chemical …, 2021 - ACS Publications
Conspectus Teaching computers to plan multistep syntheses of arbitrary target molecules—
including natural products—has been one of the oldest challenges in chemistry, dating back …
including natural products—has been one of the oldest challenges in chemistry, dating back …
Improved iGAL 2.0 metric empowers pharmaceutical scientists to make meaningful contributions to united nations sustainable development goal 12
F Roschangar, J Li, Y Zhou, W Aelterman… - ACS Sustainable …, 2021 - ACS Publications
The large and steadily growing demand for medicines combined with their inherent resource-
intensive manufacturing necessitates a relentless push for their sustainable production …
intensive manufacturing necessitates a relentless push for their sustainable production …
Continuous Flow C-Glycosylation via Metal–Halogen Exchange: Process Understanding and Improvements toward Efficient Manufacturing of Remdesivir
T von Keutz, JD Williams, CO Kappe - Organic Process Research …, 2020 - ACS Publications
As remdesivir is the first approved treatment for COVID-19 (SARS-CoV-2), its production is
likely to be of vital importance in the near future. Continuous flow processing has been …
likely to be of vital importance in the near future. Continuous flow processing has been …
A computer algorithm to discover iterative sequences of organic reactions
K Molga, S Szymkuć, P Gołębiowska, O Popik… - Nature …, 2022 - nature.com
Iterative syntheses comprise sequences of organic reactions in which the substrate
molecules grow with each iteration and the functional groups, which enable the growth step …
molecules grow with each iteration and the functional groups, which enable the growth step …
Progress of Artificial Intelligence in Drug Synthesis and Prospect of Its Application in Nitrification of Energetic Materials
B Tan, J Zhang, C Xiao, Y Liu, X Yang, W Wang, Y Li… - Molecules, 2023 - mdpi.com
Artificial intelligence technology shows the advantages of improving efficiency, reducing
costs, shortening time, reducing the number of staff on site and achieving precise …
costs, shortening time, reducing the number of staff on site and achieving precise …
Improving Chemical Reaction Prediction with Unlabeled Data
Predicting products of organic chemical reactions is useful in chemical sciences, especially
when one or more reactants are new organics. However, the performance of traditional …
when one or more reactants are new organics. However, the performance of traditional …
[引用][C] Engines of discovery: Computers in advanced synthesis planning and identification of drug candidates
BA Grzybowski - AsiaChem Magazine, 2020 - Israel Chemical Society (ICS)