SCOPUS 정보 검색 플랫폼

Bulletin of the Chemical Society of Japan

Volumn 88, Issue 7, 2015, Pages 981-988

Strategy of structure generation within applicability domains with one-class support vector machine

(2) Kaneko, Hiromasa a Funatsu, Kimito a

a UNIVERSITY OF TOKYO (Japan)

Author keywords

[No Author keywords available]

Indexed keywords

SUPPORT VECTOR MACHINES;

MULTI-MODAL DATA; ONE-CLASS SUPPORT VECTOR MACHINE; ONE-CLASS SUPPORT VECTOR MACHINES (OCSVM); PARTIAL DERIVATIVES; QUANTITATIVE STRUCTURE-ACTIVITY RELATIONSHIPS; QUANTITATIVE STRUCTURE-PROPERTY RELATIONSHIP MODELS; STRUCTURE GENERATION; TRAINING DATA SETS;

COMPUTATIONAL CHEMISTRY;

EID: 84940181288 PISSN: 00092673 EISSN: 13480634 Source Type: Journal
DOI: 10.1246/bcsj.20150054 Document Type: Article

Times cited : (7)

References (47)

1
- 10244231694
- Wiley-VCH, Weinheim
- J. Gasteiger, T. Engel, Chemoinformatics: A Textbook, Wiley-VCH, Weinheim, 2003. doi:10.1002/3527601643.
- (2003) Chemoinformatics: A Textbook
- Gasteiger, J.¹ Engel, T.²

2
- 0013490610
- M. I. Skvortsova, I. I. Baskin, O. L. Slovokhotova, V. A. Palyulin, N. S. Zefirov, J. Chem. Inf. Comput. Sci. 1993, 33, 630.
- (1993) J. Chem. Inf. Comput. Sci. , vol.33 , pp. 630
- Skvortsova, M.I.¹ Baskin, I.I.² Slovokhotova, O.L.³ Palyulin, V.A.⁴ Zefirov, N.S.⁵

3
- 0034085674
- D. Douguet, E. Thoreau, G. Grassy, J. Comput.-Aided Mol. Des. 2000, 14, 449.
- (2000) J. Comput.-Aided Mol. Des. , vol.14 , pp. 449
- Douguet, D.¹ Thoreau, E.² Grassy, G.³

4
- 0034130399
- G. Schneider, M.-L. Lee, M. Stahl, P. Schneider, J. Comput.-Aided Mol. Des. 2000, 14, 487.
- (2000) J. Comput.-Aided Mol. Des. , vol.14 , pp. 487
- Schneider, G.¹ Lee, M.-L.² Stahl, M.³ Schneider, P.⁴

5
- 23844449940
- G. Schneider, U. Fechner, Nat. Rev. Drug Discovery 2005, 4, 649.
- (2005) Nat. Rev. Drug Discovery , vol.4 , pp. 649
- Schneider, G.¹ Fechner, U.²

6
- 37249007674
- A. A. Melnikov, V. A. Palyulin, N. S. Zefirov, J. Chem. Inf. Model. 2007, 47, 2077.
- (2007) J. Chem. Inf. Model. , vol.47 , pp. 2077
- Melnikov, A.A.¹ Palyulin, V.A.² Zefirov, N.S.³

7
- 78951489458
- K. Funatsu, T. Miyao, M. Arakawa, Curr. Comput.-Aided Drug Des. 2011, 7, 1.
- (2011) Curr. Comput.-Aided Drug Des , vol.7 , pp. 1
- Funatsu, K.¹ Miyao, T.² Arakawa, M.³

8
- 84915807794
- T. Miyao, H. Kaneko, K. Funatsu, Mol. Inf. 2014, 33, 764.
- (2014) Mol. Inf. , vol.33 , pp. 764
- Miyao, T.¹ Kaneko, H.² Funatsu, K.³

9
- 84915823456
- K. Mishima, H. Kaneko, K. Funatsu, Mol. Inf. 2014, 33, 779.
- (2014) Mol. Inf. , vol.33 , pp. 779
- Mishima, K.¹ Kaneko, H.² Funatsu, K.³

10
- 0348066345
- H. Fujiwara, Y.-Z. Da, K. Ito, T. Takagi, Y. Nishioka, Bull. Chem. Soc. Jpn. 1991, 64, 3707.
- (1991) Bull. Chem. Soc. Jpn. , vol.64 , pp. 3707
- Fujiwara, H.¹ Da, Y.-Z.² Ito, K.³ Takagi, T.⁴ Nishioka, Y.⁵

11
- 0027857992
- T. Takagi, K. Tange, T. Jikihara, N. Onozawa, K. Sakashita, H. Fujiwara, Y. Sasaki, Bull. Chem. Soc. Jpn. 1993, 66, 3606.
- (1993) Bull. Chem. Soc. Jpn. , vol.66 , pp. 3606
- Takagi, T.¹ Tange, K.² Jikihara, T.³ Onozawa, N.⁴ Sakashita, K.⁵ Fujiwara, H.⁶ Sasaki, Y.⁷

12
- 0035544217
- G. Admans, Y. Takahashi, S. Ban, H. Kato, M. Abe, S. Hanai, Bull. Chem. Soc. Jpn. 2001, 74, 2451.
- (2001) Bull. Chem. Soc. Jpn. , vol.74 , pp. 2451
- Admans, G.¹ Takahashi, Y.² Ban, S.³ Kato, H.⁴ Abe, M.⁵ Hanai, S.⁶

13
- 33847122578
- M. H. Fatemi, M. R. Hadjmohammadi, K. Kamel, P. Biparva, Bull. Chem. Soc. Jpn. 2007, 80, 303.
- (2007) Bull. Chem. Soc. Jpn. , vol.80 , pp. 303
- Fatemi, M.H.¹ Hadjmohammadi, M.R.² Kamel, K.³ Biparva, P.⁴

14
- 77951149796
- M. Haghdadi, M. H. Fatemi, Bull. Chem. Soc. Jpn. 2010, 83, 345.
- (2010) Bull. Chem. Soc. Jpn. , vol.83 , pp. 345
- Haghdadi, M.¹ Fatemi, M.H.²

15
- 84875345531
- E. Kondratovich, I. I. Baskin, A. Varnek, Mol. Inf. 2013, 32, 261.
- (2013) Mol. Inf. , vol.32 , pp. 261
- Kondratovich, E.¹ Baskin, I.I.² Varnek, A.³

16
- 84916598358
- H. Kaneko, K. Funatsu, J. Chem. Inf. Model. 2014, 54, 2469.
- (2014) J. Chem. Inf. Model. , vol.54 , pp. 2469
- Kaneko, H.¹ Funatsu, K.²

17
- 54949088016
- C. Zhou, C. Nie, Bull. Chem. Soc. Jpn. 2007, 80, 1504.
- (2007) Bull. Chem. Soc. Jpn. , vol.80 , pp. 1504
- Zhou, C.¹ Nie, C.²

18
- 84940175680
- H. Kaneko, M. Arakawa, K. Funatsu, J. Comput. Aid. Chem. 2007, 8, 41.
- (2007) J. Comput. Aid. Chem. , vol.8 , pp. 41
- Kaneko, H.¹ Arakawa, M.² Funatsu, K.³

19
- 42149192690
- H. Kaneko, M. Arakawa, K. Funatsu, J. Chem. Inf. Model. 2008, 48, 534.
- (2008) J. Chem. Inf. Model. , vol.48 , pp. 534
- Kaneko, H.¹ Arakawa, M.² Funatsu, K.³

20
- 78649356495
- M. H. Fatemi, A. Heidari, M. Ghorbanzade, Bull. Chem. Soc. Jpn. 2010, 83, 1338.
- (2010) Bull. Chem. Soc. Jpn. , vol.83 , pp. 1338
- Fatemi, M.H.¹ Heidari, A.² Ghorbanzade, M.³

21
- 84862858909
- I. Oprisiu, E. Varlamova, E. Muratov, A. Artemenko, G. Marcou, P. Polishchuk, V. Kuz'min, A. Varnek, Mol. Inf. 2012, 31, 491.
- (2012) Mol. Inf. , vol.31 , pp. 491
- Oprisiu, I.¹ Varlamova, E.² Muratov, E.³ Artemenko, A.⁴ Marcou, G.⁵ Polishchuk, P.⁶ Kuz'min, V.⁷ Varnek, A.⁸

22
- 84884574602
- H. Kaneko, K. Funatsu, J. Chem. Inf. Model. 2013, 53, 2341.
- (2013) J. Chem. Inf. Model. , vol.53 , pp. 2341
- Kaneko, H.¹ Funatsu, K.²

23
- 84920166244
- M. H. Fatemi, K. Samghani, Bull. Chem. Soc. Jpn. 2014, 87, 1281.
- (2014) Bull. Chem. Soc. Jpn. , vol.87 , pp. 1281
- Fatemi, M.H.¹ Samghani, K.²

24
- 84902805139
- F. Ruggiu, V. Solov'ev, G. Marcou, D. Horvath, J. Graton, J.-Y. Le Questel, A. Varnek, Mol. Inf. 2014, 33, 477.
- (2014) Mol. Inf. , vol.33 , pp. 477
- Ruggiu, F.¹ Solov'ev, V.² Marcou, G.³ Horvath, D.⁴ Graton, J.⁵ Le Questel, J.-Y.⁶ Varnek, A.⁷

25
- 84900640204
- F. Ruggiu, P. Gizzi, J.-L. Galzi, M. Hibert, J. Haiech, I. Baskin, D. Horvath, G. Marcou, A. Varnek, Anal. Chem. 2014, 86, 2510.
- (2014) Anal. Chem. , vol.86 , pp. 2510
- Ruggiu, F.¹ Gizzi, P.² Galzi, J.-L.³ Hibert, M.⁴ Haiech, J.⁵ Baskin, I.⁶ Horvath, D.⁷ Marcou, G.⁸ Varnek, A.⁹

26
- 54249125512
- I. V. Tetko, I. Sushko, A. K. Pandey, H. Zhu, A. Tropsha, E. Papa, T. Öberg, R. Todeschini, D. Fourches, A. Varnek, J. Chem. Inf. Model. 2008, 48, 1733.
- (2008) J. Chem. Inf. Model. , vol.48 , pp. 1733
- Tetko, I.V.¹ Sushko, I.² Pandey, A.K.³ Zhu, H.⁴ Tropsha, A.⁵ Papa, E.⁶ Öberg, T.⁷ Todeschini, R.⁸ Fourches, D.⁹ Varnek, A.¹⁰

27
- 68149160790
- H. Dragos, M. Gilles, V. Alexandre, J. Chem. Inf. Model. 2009, 49, 1762.
- (2009) J. Chem. Inf. Model. , vol.49 , pp. 1762
- Dragos, H.¹ Gilles, M.² Alexandre, V.³

28
- 79955611348
- H. Kaneko, M. Arakawa, K. Funatsu, AIChE J. 2011, 57, 1506.
- (2011) AIChE J. , vol.57 , pp. 1506
- Kaneko, H.¹ Arakawa, M.² Funatsu, K.³

29
- 79955476246
- H. Kaneko, M. Arakawa, K. Funatsu, Comput. Chem. Eng. 2011, 35, 1135.
- (2011) Comput. Chem. Eng. , vol.35 , pp. 1135
- Kaneko, H.¹ Arakawa, M.² Funatsu, K.³

30
- 23844491976
- S. Dimitrov, G. Dimitrova, T. Pavlov, N. Dimitrova, G. Patlewicz, J. Niemela, O. Mekenyan, J. Chem. Inf. Model. 2005, 45, 839.
- (2005) J. Chem. Inf. Model. , vol.45 , pp. 839
- Dimitrov, S.¹ Dimitrova, G.² Pavlov, T.³ Dimitrova, N.⁴ Patlewicz, G.⁵ Niemela, J.⁶ Mekenyan, O.⁷

31
- 78650714907
- I. Sushko, S. Novotarskyi, R. Körner, A. K. Pandey, A. Cherkasov, J. Li, P. Gramatica, K. Hansen, T. Schroeter, K.-R. Müller, L. Xi, H. Liu, X. Yao, T. Öberg, F. Hormozdiari, P. Dao, C. Sahinalp, R. Todeschini, P. Polishchuk, A. Artemenko, V. Kuz'min, T. M. Martin, D. M. Young, D. Fourches, E. Muratov, A. Tropsha, I. Baskin, D. Horvath, G. Marcou, C. Muller, A. Varnek, V. V. Prokopenko, I. V. Tetko, J. Chem. Inf. Model. 2010, 50, 2094.
- (2010) J. Chem. Inf. Model. , vol.50 , pp. 2094
- Sushko, I.¹ Novotarskyi, S.² Körner, R.³ Pandey, A.K.⁴ Cherkasov, A.⁵ Li, J.⁶ Gramatica, P.⁷ Hansen, K.⁸ Schroeter, T.⁹ Müller, K.-R.¹⁰ Xi, L.¹¹ Liu, H.¹² Yao, X.¹³ Öberg, T.¹⁴ Hormozdiari, F.¹⁵ Dao, P.¹⁶ Sahinalp, C.¹⁷ Todeschini, R.¹⁸ Polishchuk, P.¹⁹ Artemenko, A.²⁰ more..

32
- 78650201311
- I. I. Baskin, N. Kireeva, A. Varnek, Mol. Inf. 2010, 29, 581.
- (2010) Mol. Inf. , vol.29 , pp. 581
- Baskin, I.I.¹ Kireeva, N.² Varnek, A.³

33
- 84883613892
- H. Kaneko, K. Funatsu, Chemom. Intell. Lab. Syst. 2013, 128, 111.
- (2013) Chemom. Intell. Lab. Syst. , vol.128 , pp. 111
- Kaneko, H.¹ Funatsu, K.²

34
- 80055094175
- H. Kaneko, K. Funatsu, Chemom. Intell. Lab. Syst. 2011, 109, 197.
- (2011) Chemom. Intell. Lab. Syst. , vol.109 , pp. 197
- Kaneko, H.¹ Funatsu, K.²

35
- 84903588321
- H. Kaneko, K. Funatsu, Chemom. Intell. Lab. Syst. 2014, 137, 57.
- (2014) Chemom. Intell. Lab. Syst. , vol.137 , pp. 57
- Kaneko, H.¹ Funatsu, K.²

36
- 0000487102
- B. Schölkopf, J. C. Platt, J. Shawe-Taylor, A. J. Smola, R. C. Williamson, Neural Comput. 2001, 13, 1443.
- (2001) Neural Comput. , vol.13 , pp. 1443
- Schölkopf, B.¹ Platt, J.C.² Shawe-Taylor, J.³ Smola, A.J.⁴ Williamson, R.C.⁵

37
- 84940202085
- submitted
- H. Kaneko, K. Funatsu, Chemom. Intell. Lab. Syst., submitted.
- Chemom. Intell. Lab. Syst.
- Kaneko, H.¹ Funatsu, K.²

38
- 84940175513
- I. I. Baskin, A. O. Ait, N. M. Halberstam, V. A. Palyulin, N. S. Zefirov, SAR QSAR Environ. Res. 2009, 13, 2002.
- (2009) SAR QSAR Environ. Res. , vol.13 , pp. 2002
- Baskin, I.I.¹ Ait, A.O.² Halberstam, N.M.³ Palyulin, V.A.⁴ Zefirov, N.S.⁵

39
- 72949101619
- L. Carlsson, E. A. Helgee, S. Boyer, J. Chem. Inf. Model. 2009, 49, 2551.
- (2009) J. Chem. Inf. Model. , vol.49 , pp. 2551
- Carlsson, L.¹ Helgee, E.A.² Boyer, S.³

40
- 84866384167
- G. Marcou, D. Horvath, V. Solov'ev, A. Arrault, P. Vayer, A. Varnek, Mol. Inf. 2012, 31, 639.
- (2012) Mol. Inf. , vol.31 , pp. 639
- Marcou, G.¹ Horvath, D.² Solov'ev, V.³ Arrault, A.⁴ Vayer, P.⁵ Varnek, A.⁶

41
- 33646554819
- R. Vert, J.-P. Vert, J. Mach. Learn. Res. 2006, 7, 817.
- (2006) J. Mach. Learn. Res. , vol.7 , pp. 817
- Vert, R.¹ Vert, J.-P.²

42
- 67650469183
- Y. Tang, W. Guo, J. Gao, Proceedings of Computational Intelligence and Data Mining, 2009, 40.
- Proceedings of Computational Intelligence and Data Mining, 2009 , pp. 40
- Tang, Y.¹ Guo, W.² Gao, J.³

43
- 84922595610
- H. Kaneko, K. Funatsu, Chemom. Intell. Lab. Syst. 2015, 142, 64.
- (2015) Chemom. Intell. Lab. Syst. , vol.142 , pp. 64
- Kaneko, H.¹ Funatsu, K.²

44
- 84940173467
- http://www.csie.ntu.edu.tw/~cjlin/libsvm/.

45
- 84940192763
- http://www.chemaxon.com/.

46
- 84940192348
- http://www.gvkbio.com/informatics.html.

47
- 1542741028
- T. J. Hou, K. Xia, W. Zhang, X. J. Xu, J. Chem. Inf. Comput. Sci. 2004, 44, 266.
- (2004) J. Chem. Inf. Comput. Sci. , pp. 266
- Hou, T.J.¹ Xia, K.² Zhang, W.³ Xu, X.J.⁴

* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.