Smart Synthetic Path Search System for Prevention of Hazardous Chemical Accidents and Analysis of Reaction Risk |
Jeong, Joonsoo
(Department of Chemical Engineering, Myongji University)
Kim, Chang Won (Department of Chemical Engineering, Myongji University) Kwak, Dongho (Department of Chemical Engineering, Myongji University) Shin, Dongil (Department of Chemical Engineering, Myongji University) |
1 | National Fire Agency, 2018 Dangerous Goods Statistics Data, 121-139(2018). |
2 | Korea Occupational Safety and Health Agency, Accident Investigation on the Explosion During Butadiene Experiment, 2016-Specialty-424(2016). |
3 | Szymkuc, S., Gajewska, E. P., Klucznik, T., Molga, K., Dittwald, P., Startek, M., Bajczyk, M. and Grzybowski, B. A., "Computer-Assisted Synthetic Planning: The End of the Beginning," Angew. Chem. Int. Ed., 55(20), 5904-5937(2016). DOI |
4 | Kim, S., Thiessen, P. A., Bolton, E. E., Chen, J., Fu, G., Gindulyte, A., Han, L., He, J., He, S., Shoemaker, B. A., Wang, J., Yu, B., Zhang J. and Bryant, S. H., "PubChem Substance and Compound Data-Bases," Nucleic Acids Research, 44(D1), D1202-D1213(2015). |
5 | Gaulton, A., Bellis, L. J., Bento, A. P., Chambers, J., Davies, M., Hersey, A., Light, Y., McGlinchey, S., Michalovich, D., Al-Lazikani, B. and Overington, J. P., "ChEMBL: a Large-scale Bioactivity Database for Drug Discovery," Nucleic Acids Research, 40(1), D1100-D1107(2011). |
6 | Kouranov, A., Xie, L., de la Cruz, J., Chen, L., Westbrook, J., Bourne, P. E. and Berman, H. M., "The RCSB PDB Information Portal for Structural Genomics," Nucleic Acids Research, 34(1), D302-D305(2006). DOI |
7 | Pence, H. E. and Williams, A., "ChemSpider: An Online Chemical Information Resource," Journal of Chemical Education, 87(11), 1123-1124(2010). DOI |
8 | MOLBASE homepage, http://www.molbase.com/. |
9 | ChemSrc homepage, https://www.chemsrc.com/en/. |
10 | Landrum, G., RDKit Documentation, Release (2017). |
11 | Mitchell, R., Web Scraping with Python: Collecting More Data from the Modern Web, 2nd ed., O'Reilly Media, Inc., Sebastopol (2018). |
12 | O'Boyle, N. M., Banck, M., James, C. A., Morley, C., Vandermeersch, T. and Hutchison, G. R., "Open Babel: An Open Chemical Toolbox," Journal of Cheminformatics, 3(1), 33(2011). DOI |
13 | Homer, R. W., Swanson, J., Jilek, R. J., Hurst, T. and Clark, R. D., "SYBYL Line Notation (SLN): a Single Notation to Represent Chemical Structures, Queries, Reactions, and Virtual Libraries," Journal of Chemical Information and Modeling, 48(12), 2294-2307(2008). DOI |
14 | DAYLIGHT Chemical Information Systems, SMARTS - A Language for Describing Molecular Patterns, http://www.daylight.com/dayhtml/doc/theory/theory.smarts.html. |
15 | DAYLIGHT Chemical Information Systems, A Reaction Transform Language, http://www.daylight.com/dayhtml/doc/theory/theory.smirks.html. |
16 | Neapolitan, R. E., Foundations of Algorithms, 5th ed., Jones & Bartlett Learning, Burlington(2015). |
17 | Panico, R., Powell, W. H. and Richer, J. C., "A Guide to IUPAC Nomenclature of Organic Compounds," Blackwell Scientific Publications, Oxford, (1993). |
18 | Heller, S. R., McNaught, A., Pletnev, I., Stein, S. and Tchekhovskoi, D., "InChI, The IUPAC International Chemical Identifier," Journal of Cheminformatics, 7(1), 23(2015). DOI |
19 | Weininger, D., "SMILES, a Chemical Language and Information System I. Introduction to Methodology and Encoding Rules," Journal of Chemical Information and Computer Sciences, 28(1), 31-36(1988). DOI |
20 | Dittmar, P. G., Stobaugh, R. E. and Watson, C. E., "The Chemical Abstracts Service Chemical Registry System I. General design," Journal of Chemical Information and Computer Sciences, 16(2), 111-121(1976). |
21 | OSHA, List of Highly Hazardous Chemicals, Toxics and Reactives (Mandatory), https://www.osha.gov/law-regs.html. |
22 | NCI/CADD Group, Chemical Identifier Resolver, https://cactus.nci.nih.gov/chemical/structure. |
23 | CAS, SciFinder, https://www.cas.org/products/scifinder. |
24 | ChemAxon, MarvinSketch, https://chemaxon.com/products/marvin. |