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| Citation | Dataset | Description | Reactions |
|---|---|---|---|
| Dreher, S. D. & Krska, S. W. Chemistry Informer Libraries: Conception, Early Experience, and Role in the Future of Cheminformatics. Accounts of Chemical Research 54, 1586–1596 (2021). doi: 10.1021/acs.accounts.0c00760 | Nano CN PhotoChemistry Informers Library | https://doi.org/10.1021/acs.accounts.0c00760Data from Figure S12. Data from experiment 2. Yields of products calculated by UPLC-MS using product standards. | 1728 |
| Mdluli, V. et al. High-throughput Synthesis and Screening of Iridium(III) Photocatalysts for the Fast and Chemoselective Dehalogenation of Aryl Bromides. ACS Catalysis 10, 6977–6987 (2020). doi: 10.1021/acscatal.0c02247 | Photodehalogenation_HTE_estimated_conv_at_5hr | Ref: Bernhard, S. et al "High-throughput Synthesis and Screening of Iridium(III) Photocatalysts for the Fast and Chemoselective Dehalogenation of Aryl Bromides" ACS Catal. 2020, 10, 6977−6987. https://dx.doi.org/10.1021/acscatal.0c02247 | 1152 |
| Stadler, A. & Kappe, C. O. Automated Library Generation Using Sequential Microwave-Assisted Chemistry. Application toward the Biginelli Multicomponent Condensation. Journal of Combinatorial Chemistry 3, 624–630 (2001). doi: 10.1021/cc010044j | Microwave-assisted Biginelli Condensation Dataset | 48-member library of Biginelli products from microwave screening paper, https://pubs.acs.org/doi/full/10.1021/cc010044j | 48 |
| Gioiello, A., Rosatelli, E., Teofrasti, M., Filipponi, P. & Pellicciari, R. Building a Sulfonamide Library by Eco-Friendly Flow Synthesis. ACS Combinatorial Science 15, 235–239 (2013). doi: 10.1021/co400012m | 39 compound library from "Building a Sulfonamide Library by Eco-Friendly Flow Synthesis" | Library generated in DOI 10.1021/co400012m (Table 2) | 39 |
| Kutchukian, P. S. et al. Chemistry informer libraries: a chemoinformatics enabled approach to evaluate and advance synthetic methods. Chem. Sci. 7, 2604–2613 (2016). doi: 10.1039/c5sc04751j | link | 90 | |
| Pd_CN_Coupling_Informer_Library | Ref: Chem. Sci., 2016, 7, 2604.doi: 10.1039/c5sc04751jThis palladium catalyzed C-N cross coupling dataset is the first 8 rows of Figure 4D | 264 | |
| Coley, C. W. et al. A graph-convolutional neural network model for the prediction of chemical reactivity. Chemical Science 10, 370–377 (2019). doi: 10.1039/c8sc04228d | Test data from https://doi.org/10.1039/C8SC04228D | 40000 reaction SMILES downloaded from https://github.com/connorcoley/rexgen_direct | 40000 |
| Validation data from https://doi.org/10.1039/C8SC04228D | 30000 reaction SMILES downloaded from https://github.com/connorcoley/rexgen_direct | 30000 | |
| Training data from https://doi.org/10.1039/C8SC04228D | 409035 reaction SMILES downloaded from https://github.com/connorcoley/rexgen_direct | 409035 | |
| Christensen, M. et al. Development of an automated kinetic profiling system with online HPLC for reaction optimization. Reaction Chemistry & Engineering 4, 1555–1558 (2019). doi: 10.1039/c9re00086k | Development of an automated kinetic profiling system with online HPLC for reaction optimization | Reactions from DOI: 10.1039/c9re00086k | 7 |
| Zuo, Z. et al. Merging photoredox with nickel catalysis: Coupling of -carboxyl sp3-carbons with aryl halides. Science 345, 437–440 (2014). doi: 10.1126/science.1255525 | Coupling of α-carboxyl sp3-carbons with aryl halides | Substrate scopes (Figure 3 and 4A) from https://science.sciencemag.org/content/345/6195/437 | 24 |
| Buitrago Santanilla, A. et al. Nanomole-scale high-throughput chemistry for the synthesis of complex molecules. Science 347, 49–53 (2014). doi: 10.1126/science.1259203 | HTE Pd-catalyzed cross-coupling screen | Reactions from Experiment 2 of DOI: 10.1126/science.1259203 | 1536 |
| Perera, D. et al. A platform for automated nanomole-scale reaction screening and micromole-scale synthesis in flow. Science 359, 429–434 (2018). doi: 10.1126/science.aap9112 | link | 5760 | |
| 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). doi: 10.1126/science.aar5169 | Ahneman | C-N cross-coupling reactions from 10.1126/science.aar5169 | 4312 |
| Huffman, M. A. et al. Design of an in vitro biocatalytic cascade for the manufacture of islatravir. Science 366, 1255–1259 (2019). doi: 10.1126/science.aay8484 | synthesis of islatravir by biocatalytic cascade | 3 | |
| Liu, R. Copper-Catalyzed Enantioselective Hydroamination of Alkenes. Organic Syntheses 95, 80–96 (2018). doi: 10.15227/orgsyn.095.0080 | Copper-Catalyzed Enantioselective Hydroamination of Alkenes | Reaction data from Org. Synth. 2018, 95, 80-96 (DOI: 10.15227/orgsyn.095.0080) | 3 |
| Newman-Stonebraker, S. et al. Linking Mechanistic Analysis of Catalytic Reactivity Cliffs to Ligand Classification. (2021). doi:10.26434/chemrxiv.14388557.v1 doi: 10.26434/chemrxiv.14388557.v1 | link | 450 | |
| Lowe, D. Chemical reactions from US patents (1976-Sep2016). (2017) doi:10.6084/M9.FIGSHARE.5104873.V1. doi: 10.6084/m9.figshare.5104873.v1 | uspto-grants-2016 | 93834 | |
| uspto-grants-2002 | 46455 | ||
| uspto-grants-1979 | 11576 | ||
| uspto-grants-1981 | 14847 | ||
| uspto-grants-2013 | 141950 | ||
| uspto-grants-1999 | 32954 | ||
| uspto-grants-1978 | 15442 | ||
| uspto-grants-1986 | 12870 | ||
| uspto-grants-2007 | 53107 | ||
| uspto-grants-1996 | 28237 | ||
| uspto-grants-1998 | 33841 | ||
| uspto-grants-1977 | 16777 | ||
| uspto-grants-1983 | 11026 | ||
| uspto-grants-2000 | 33605 | ||
| uspto-grants-1988 | 15279 | ||
| uspto-grants-1987 | 15001 | ||
| uspto-grants-2015 | 146889 | ||
| uspto-grants-2006 | 54763 | ||
| uspto-grants-1980 | 13739 | ||
| uspto-grants-1991 | 19332 | ||
| uspto-grants-1984 | 12743 | ||
| uspto-grants-2003 | 43484 | ||
| uspto-grants-2004 | 37039 | ||
| uspto-grants-1993 | 22567 | ||
| uspto-grants-1990 | 18641 | ||
| uspto-grants-2010 | 91348 | ||
| uspto-grants-1989 | 19790 | ||
| uspto-grants-2009 | 70725 | ||
| uspto-grants-1982 | 11340 | ||
| uspto-grants-2014 | 147957 | ||
| uspto-grants-2001 | 42483 | ||
| uspto-grants-1992 | 20159 | ||
| uspto-grants-1985 | 13628 | ||
| uspto-grants-2012 | 119695 | ||
| uspto-grants-2011 | 100264 | ||
| uspto-grants-1995 | 20177 | ||
| uspto-grants-1997 | 37068 | ||
| uspto-grants-2005 | 36478 | ||
| uspto-grants-2008 | 56453 | ||
| uspto-grants-1994 | 19599 | ||
| uspto-grants-1976 | 17855 | ||
| (None) | link | 256 | |
| Imidazopyridines dataset | Data form a 3 component reaction approach towards diverse imidazopyridines | 384 | |
| link | 288 | ||
| link | 1728 |