TY - JOUR AU - Bytautas, L. AU - Klein, D. J. PY - 1998 DA - 1998// TI - Chemical combinatorics for alkane-isomer enumeration and more JO - J Chem Inf Comput Sci VL - 38 UR - https://doi.org/10.1021/ci980095c DO - 10.1021/ci980095c ID - Bytautas1998 ER - TY - JOUR AU - Bytautas, L. AU - Klein, D. J. PY - 1999 DA - 1999// TI - Formula periodic table for acyclic hydrocarbon isomer classescombinatorially averaged graph invariants JO - Phys Chem Chem Phys VL - 1 UR - https://doi.org/10.1039/a906137a DO - 10.1039/a906137a ID - Bytautas1999 ER - TY - JOUR AU - Bytautas, L. AU - Klein, D. J. PY - 1999 DA - 1999// TI - Isomer combinatorics for acyclic conjugated polyenes: enumeration and beyond JO - Theoret Chem Acc VL - 101 UR - https://doi.org/10.1007/s002140050455 DO - 10.1007/s002140050455 ID - Bytautas1999 ER - TY - JOUR AU - Buchanan, B. G. AU - Feigenbaum, E. A. PY - 1978 DA - 1978// TI - DENDRAL and Meta-DENDRAL: their applications dimension JO - Artif Intell VL - 11 UR - https://doi.org/10.1016/0004-3702(78)90010-3 DO - 10.1016/0004-3702(78)90010-3 ID - Buchanan1978 ER - TY - JOUR AU - Funatsu, K. AU - Sasaki, S. PY - 1996 DA - 1996// TI - Recent advances in the automated structure elucidation system, CHEMICS. Utilization of two-dimensional NMR spectral information and development of peripheral functions for examination of candidates JO - J Chem Inf Comput Sci VL - 36 UR - https://doi.org/10.1021/ci950152r DO - 10.1021/ci950152r ID - Funatsu1996 ER - TY - JOUR AU - Fink, T. AU - Reymond, J. L. PY - 2007 DA - 2007// TI - Virtual exploration of the chemical universe up to 11 atoms of C, N, O, F: assembly of 26.4 million structures (110.9 million stereoisomers) and analysis for new ring systems, stereochemistry, physicochemical properties, compound classes, and drug discovery JO - J Chem Inf Comput Sci VL - 47 UR - https://doi.org/10.1021/ci600423u DO - 10.1021/ci600423u ID - Fink2007 ER - TY - JOUR AU - Mauser, H. AU - Stahl, M. PY - 2007 DA - 2007// TI - Chemical fragment spaces for de novo design JO - J Chem Inf Comput Sci VL - 47 UR - https://doi.org/10.1021/ci6003652 DO - 10.1021/ci6003652 ID - Mauser2007 ER - TY - JOUR AU - Faulon, J. L. AU - Churchwell, C. J. PY - 2003 DA - 2003// TI - The signature molecular descriptor. 2. Enumerating molecules from their extended valence sequences JO - J Chem Inf Comput Sci VL - 43 UR - https://doi.org/10.1021/ci020346o DO - 10.1021/ci020346o ID - Faulon2003 ER - TY - JOUR AU - Hall, L. H. AU - Dailey, E. S. PY - 1993 DA - 1993// TI - Design of molecules from quantitative structure-activity relationship models. 3. Role of higher order path counts: Path 3 JO - J Chem Inf Comput Sci VL - 33 UR - https://doi.org/10.1021/ci00014a012 DO - 10.1021/ci00014a012 ID - Hall1993 ER - TY - JOUR AU - Deshpande, M. AU - Kuramochi, M. AU - Wale, N. AU - Karypis, G. PY - 2005 DA - 2005// TI - Frequent substructure-based approaches for classifying chemical compounds JO - IEEE Trans Knowl Data Eng VL - 17 UR - https://doi.org/10.1109/TKDE.2005.127 DO - 10.1109/TKDE.2005.127 ID - Deshpande2005 ER - TY - JOUR AU - Cayley, A. PY - 1875 DA - 1875// TI - On the analytic forms called trees with applications to the theory of chemical combinations JO - Rep Br Assoc Adv Sci VL - 45 ID - Cayley1875 ER - TY - JOUR AU - Pólya, G. PY - 1937 DA - 1937// TI - Kombinatorische anzahlbestimmungen für gruppen, graphen, und chemische verbindungen JO - Acta Math VL - 68 UR - https://doi.org/10.1007/BF02546665 DO - 10.1007/BF02546665 ID - Pólya1937 ER - TY - JOUR AU - Shimizu, M. AU - Nagamochi, H. AU - Akutsu, T. PY - 2011 DA - 2011// TI - Enumerating tree-like chemical graphs with given upper and lower bounds on path frequencies JO - BMC Bioinformatics VL - 12 UR - https://doi.org/10.1186/1471-2105-12-S14-S3 DO - 10.1186/1471-2105-12-S14-S3 ID - Shimizu2011 ER - TY - JOUR AU - Suzuki, M. AU - Nagamochi, H. AU - Akutsu, T. PY - 2012 DA - 2012// TI - A 2-phase algorithm for enumerating tree-like chemical graphs satisfying given upper and lower bounds JO - IPSJ SIG Technical Reports VL - 28 ID - Suzuki2012 ER - TY - CHAP AU - Kanehisa, M. AU - Goto, S. AU - Furumichi, M. AU - Tanabe, M. AU - Hirakawa, M. PY - 2010 DA - 2010// TI - KEGG for representation and analysis of molecular networks involving diseases and drugs BT - Nucleic Acids Res ID - Kanehisa2010 ER - TY - BOOK AU - Harary, F. PY - 1969 DA - 1969// TI - Graph Theory PB - Addison Wesley CY - MA ID - Harary1969 ER - TY - JOUR AU - Bakir, G. H. AU - Weston, J. AU - Schölkopf, B. PY - 2003 DA - 2003// TI - Learning to find pre-images JO - Adv Neural Inform Process Syst VL - 16 ID - Bakir2003 ER - TY - JOUR AU - Bakir, G. H. AU - Zien, A. AU - Tsuda, K. PY - 2004 DA - 2004// TI - Learning to find graph pre-images JO - Lect Notes Comput Sci VL - 3175 UR - https://doi.org/10.1007/978-3-540-28649-3_31 DO - 10.1007/978-3-540-28649-3_31 ID - Bakir2004 ER - TY - CHAP AU - Kashima, H. AU - Tsuda, K. AU - Inokuchi, A. PY - 2003 DA - 2003// TI - Marginalized kernels between labeled graphs BT - Proceedings of the 20th International Conference Machine Learning PB - AAAI Press CY - Palo Alto ID - Kashima2003 ER - TY - JOUR AU - Ueda, N. AU - Akutsu, T. AU - Perret, J. L. AU - Vert, J. P. PY - 2005 DA - 2005// TI - Graph kernels for molecular structure-activity relationship analysis with support vector machines JO - J Chem Inf Model VL - 45 UR - https://doi.org/10.1021/ci050039t DO - 10.1021/ci050039t ID - Ueda2005 ER - TY - JOUR AU - Byvatov, E. AU - Fechner, U. AU - Sadowski, J. AU - Schneider, G. PY - 2003 DA - 2003// TI - Comparison of support vector machine and artificial neural network systems for drug/nondrug classification JO - J Chem Inf Comput Sci VL - 3 UR - https://doi.org/10.1021/ci0341161 DO - 10.1021/ci0341161 ID - Byvatov2003 ER - TY - JOUR AU - Akutsu, T. AU - Fukagawa, D. AU - Jansson, J. AU - Sadakane, K. PY - 2012 DA - 2012// TI - Inferring a graph from path frequency JO - Discrete Appl Math VL - 160 UR - https://doi.org/10.1016/j.dam.2012.02.002 DO - 10.1016/j.dam.2012.02.002 ID - Akutsu2012 ER - TY - JOUR AU - Nagamochi, H. PY - 2009 DA - 2009// TI - A detachment algorithm for inferring a graph from path frequency JO - Algorithmica VL - 53 UR - https://doi.org/10.1007/s00453-008-9184-0 DO - 10.1007/s00453-008-9184-0 ID - Nagamochi2009 ER - TY - JOUR AU - Kier, L. AU - Hall, L. AU - Frazer, J. PY - 1993 DA - 1993// TI - Design of molecules from quantitative structure-activity relationship models. 1. Information transfer between path and vertex degree counts JO - J Chem Inf Comput Sci VL - 33 UR - https://doi.org/10.1021/ci00011a021 DO - 10.1021/ci00011a021 ID - Kier1993 ER - TY - JOUR AU - Miyao, T. AU - Arakawa, M. AU - Funatsu, K. PY - 2010 DA - 2010// TI - Exhaustive structure generation for inverse-QSPR/QSAR JO - Mol Inform VL - 29 UR - https://doi.org/10.1002/minf.200900038 DO - 10.1002/minf.200900038 ID - Miyao2010 ER - TY - JOUR AU - Wong, W. W. L. AU - Burkowski, F. J. PY - 2009 DA - 2009// TI - A constructive approach for discovering new drug leads: Using a kernel methodology for the inverse-QSAR problem JO - J Cheminf VL - 1 UR - https://doi.org/10.1186/1758-2946-1-4 DO - 10.1186/1758-2946-1-4 ID - Wong2009 ER - TY - JOUR AU - Gugisch, R. AU - Kerber, A. AU - Laue, R. AU - Meringer, M. AU - Rucker, C. PY - 2007 DA - 2007// TI - History and progress of the generation of structural formulae in chemistry and its applications JO - MATCH Comm Math Comput Chem VL - 58 ID - Gugisch2007 ER - TY - JOUR AU - Fujiwara, H. AU - Wang, J. AU - Zhao, L. AU - Nagamochi, H. AU - Akutsu, T. PY - 2008 DA - 2008// TI - Enumerating tree-like chemical graphs with given path frequency JO - J Chem Inf Model VL - 48 UR - https://doi.org/10.1021/ci700385a DO - 10.1021/ci700385a ID - Fujiwara2008 ER - TY - JOUR AU - Nakano, S. AU - Uno, T. PY - 2005 DA - 2005// TI - Generating colored trees JO - Lect Notes Comput Sci VL - 3787 UR - https://doi.org/10.1007/11604686_22 DO - 10.1007/11604686_22 ID - Nakano2005 ER - TY - CHAP AU - Nakano, S. AU - Uno, T. PY - 2003 DA - 2003// TI - Efficient generation of rooted trees BT - NII Technical Report ID - Nakano2003 ER - TY - JOUR AU - Ishida, Y. AU - Zhao, L. AU - Nagamochi, H. AU - Akutsu, T. PY - 2008 DA - 2008// TI - Improved algorithms for enumerating tree-like chemical graphs with given path frequency JO - Genome Inform VL - 21 ID - Ishida2008 ER - TY - JOUR AU - Luks, E. M. PY - 1982 DA - 1982// TI - Isomorphism of graphs of bounded valence can be tested in polynomial time JO - J Comput Syst Sci VL - 25 UR - https://doi.org/10.1016/0022-0000(82)90009-5 DO - 10.1016/0022-0000(82)90009-5 ID - Luks1982 ER - TY - CHAP AU - Fürer, M. AU - Schnyder, W. AU - Specker, E. PY - 1983 DA - 1983// TI - Normal forms for trivalent graphs and graphs of bounded valence BT - Proceedings of 15th Annual ACM Symp Theory of Computing PB - ACM Press CY - NY ID - Fürer1983 ER - TY - JOUR PY - 1998 DA - 1998// TI - Isomorphism, automorphism partitioning, and canonical labeling can be solved in polynomial-time for molecular graphs JO - J Chem Inf Comput Sci VL - 38 UR - https://doi.org/10.1021/ci9702914 DO - 10.1021/ci9702914 ID - ref34 ER - TY - JOUR AU - Jordan, C. PY - 1869 DA - 1869// TI - Sur les assemblages de lignes JO - J Reine Angew Math VL - 70 UR - https://doi.org/10.1515/crll.1869.70.185 DO - 10.1515/crll.1869.70.185 ID - Jordan1869 ER - TY - STD TI - Li J: Enumerating benzene isomers of tree-like chemical graphs. Master’s Thesis. Department of Applied Mathematics and Physics, Graduate School of Informatics, Kyoto University 2014, ID - ref36 ER -