Rapid virtual screening of enantioselective catalysts using CatVS
Author:
Publisher
Springer Science and Business Media LLC
Subject
Process Chemistry and Technology,Biochemistry,Bioengineering,Catalysis
Link
http://www.nature.com/articles/s41929-018-0193-3.pdf
Reference34 articles.
1. Kitchen, D. B., Decornez, H., Fur, J. R. & Bajorath, J. Docking and scoring in virtual screening for drug discovery: methods and applications. Nat. Rev. Drug Discov. 3, 935–949 (2004).
2. Klucznik, T. et al. Efficient syntheses of diverse, medicinally relevant targets planned by computer and executed in the laboratory. Chem 4, 522–532 (2018).
3. Segler, M. H. S., Preuss, M. & Waller, M. P. Planning chemical syntheses with deep neural networks and symbolic AI. Nature 555, 604–610 (2018).
4. Ahneman, D. T., Estrada, J. G., Lin, S., Dreher, S. D. & Doyle, A. G. Predicting reaction performance in C–N cross-coupling using machine learning. Science 360, 186–190 (2018).
5. Poree, C. & Schoenebeck, F. A. Holy grail in chemistry: computational catalyst design: feasible or fiction?. Acc. Chem. Res. 50, 605–608 (2017).
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