Latendresse M, Malerich J, Herson J, Krummenacker M, Szeto J, Vu V
J Chem Inf Model. 2023; 63(17):5484-5495.
PMID: 37635298
PMC: 10498441.
DOI: 10.1021/acs.jcim.3c00491.
Li B, Su S, Zhu C, Lin J, Hu X, Su L
J Cheminform. 2023; 15(1):72.
PMID: 37568183
PMC: 10422736.
DOI: 10.1186/s13321-023-00732-w.
Caldeweyher E, Elkin M, Gheibi G, Johansson M, Skold C, Norrby P
J Am Chem Soc. 2023; 145(31):17367-17376.
PMID: 37523755
PMC: 11723321.
DOI: 10.1021/jacs.3c04986.
Joshi P
Artif Intell Rev. 2023; :1-26.
PMID: 36714038
PMC: 9870782.
DOI: 10.1007/s10462-023-10391-w.
Wang X, Yao C, Zhang Y, Yu J, Qiao H, Zhang C
J Cheminform. 2022; 14(1):60.
PMID: 36056425
PMC: 9438336.
DOI: 10.1186/s13321-022-00638-z.
Substructure-based neural machine translation for retrosynthetic prediction.
Ucak U, Kang T, Ko J, Lee J
J Cheminform. 2021; 13(1):4.
PMID: 33431017
PMC: 7802345.
DOI: 10.1186/s13321-020-00482-z.
SAVI, in silico generation of billions of easily synthesizable compounds through expert-system type rules.
Patel H, Ihlenfeldt W, Judson P, Moroz Y, Pevzner Y, Peach M
Sci Data. 2020; 7(1):384.
PMID: 33177514
PMC: 7658252.
DOI: 10.1038/s41597-020-00727-4.
Decomposition of Chemical Warfare Agent Simulants Utilizing Pyrolyzed Cotton Balls as Wicks.
Lagasse B, McCann L, Kidwell T, Blais M, Garcia C
ACS Omega. 2020; 5(32):20051-20061.
PMID: 32832759
PMC: 7439271.
DOI: 10.1021/acsomega.0c01619.
Thiyl Radicals: Versatile Reactive Intermediates for Cyclization of Unsaturated Substrates.
Lynch D, Scanlan E
Molecules. 2020; 25(13).
PMID: 32646036
PMC: 7412111.
DOI: 10.3390/molecules25133094.
Mechanistic investigations on Pinnick oxidation: a density functional theory study.
Hussein A, Al-Hadedi A, Mahrath A, Moustafa G, Almalki F, Alqahtani A
R Soc Open Sci. 2020; 7(2):191568.
PMID: 32257322
PMC: 7062072.
DOI: 10.1098/rsos.191568.
Chain Substituted Cannabilactones with Selectivity for the CB2 Cannabinoid Receptor.
Alapafuja S, Nikas S, Ho T, Tong F, Benchama O, Makriyannis A
Molecules. 2019; 24(19).
PMID: 31581433
PMC: 6804212.
DOI: 10.3390/molecules24193559.
Retrosynthetic Reaction Prediction Using Neural Sequence-to-Sequence Models.
Liu B, Ramsundar B, Kawthekar P, Shi J, Gomes J, Luu Nguyen Q
ACS Cent Sci. 2017; 3(10):1103-1113.
PMID: 29104927
PMC: 5658761.
DOI: 10.1021/acscentsci.7b00303.
Prediction of Organic Reaction Outcomes Using Machine Learning.
Coley C, Barzilay R, Jaakkola T, Green W, Jensen K
ACS Cent Sci. 2017; 3(5):434-443.
PMID: 28573205
PMC: 5445544.
DOI: 10.1021/acscentsci.7b00064.
A Rh(II)-catalyzed multicomponent reaction by trapping an α-amino enol intermediate in a traditional two-component reaction pathway.
Liu S, Yao W, Liu Y, Wei Q, Chen J, Wu X
Sci Adv. 2017; 3(3):e1602467.
PMID: 28345053
PMC: 5342655.
DOI: 10.1126/sciadv.1602467.
Miscellaneous Topics in Computer-Aided Drug Design: Synthetic Accessibility and GPU Computing, and Other Topics.
Fukunishi Y, Mashimo T, Misoo K, Wakabayashi Y, Miyaki T, Ohta S
Curr Pharm Des. 2016; 22(23):3555-68.
PMID: 27075578
PMC: 5080912.
DOI: 10.2174/1381612822666160414142547.
