SCOPUS 정보 검색 플랫폼

Molecular Informatics

Volumn 33, Issue 11-12, 2014, Pages 764-778

Ring-system-based exhaustive structure generation for inverse-QSPR/QSAR

(3) Miyao, Tomoyuki a Kaneko, Hiromasa a Funatsu, Kimito a

a UNIVERSITY OF TOKYO (Japan)

Author keywords

Chemoinformatics; Drug design; Inverse QSPR QSAR; Structure generation

Indexed keywords

INVERSE PROBLEMS; STRUCTURAL DESIGN;

CHEMOINFORMATICS; DATA SET; DRUG DESIGN; INVERSE QSPR/QSAR; PROBABILITY: DISTRIBUTIONS; PROPERTY; QSPR/QSAR MODELS; RING SYSTEMS; STRUCTURE GENERATION; TRAINING DATASET;

PROBABILITY DISTRIBUTIONS;

ALPHA 2A ADRENERGIC RECEPTOR; LIGAND;

ARTICLE; CHEMICAL STRUCTURE; CONTROLLED STUDY; GAUSSIAN MIXTURE MODEL; INVERSE QUANTITATIVE STRUCTURE ACTIVITY RELATION; INVERSE QUANTITATIVE STRUCTURE PROPERTY RELATION; MATHEMATICAL MODEL; MATHEMATICAL PARAMETERS; MONOTONOUSLY CHANGING DESCRIPTOR; MULTIPLE LINEAR REGRESSION ANALYSIS; PROBABILITY; QUANTITATIVE STRUCTURE ACTIVITY RELATION; QUANTITATIVE STRUCTURE PROPERTY RELATION; STRUCTURE ANALYSIS;

EID: 84915807794 PISSN: 18681743 EISSN: 18681751 Source Type: Journal
DOI: 10.1002/minf.201400072 Document Type: Article

Times cited : (22)

References (47)

1
- 0026730489
- I. D. Kuntz, Science 1992, 257, 1078-1082.
- (1992) Science , vol.257 , pp. 1078-1082
- Kuntz, I.D.¹

2
- 34548304745
- S. Ekins, J. Mestres, B. Testa, Br. J. Pharmacol. 2007, 152 (1), 9-20.
- (2007) Br. J. Pharmacol. , vol.152 , Issue.1 , pp. 9-20
- Ekins, S.¹ Mestres, J.² Testa, B.³

3
- 77956964002
- A. Tropsha, Mol. Inf. 2010, 29, 476-488.
- (2010) Mol. Inf. , vol.29 , pp. 476-488
- Tropsha, A.¹

4
- 68549132527
- S. J. Patel, D. Ng, M. S. Mannan, Ind. Eng. Chem. Res. 2009, 48, 7378-7387.
- (2009) Ind. Eng. Chem. Res. , vol.48 , pp. 7378-7387
- Patel, S.J.¹ Ng, D.² Mannan, M.S.³

5
- 0002606755
- W. P. Walters, M. T. Stahl, M. A. Murcko, Drug Discov. Today 1998, 3, 160-178.
- (1998) Drug Discov. Today , vol.3 , pp. 160-178
- Walters, W.P.¹ Stahl, M.T.² Murcko, M.A.³

6
- 84898653013
- M. Reutlinger, T Rodrigues, P. Schneider, G. Schneider, Angew. Chem. Int. Ed. 2014, 53, 4244-4248.
- (2014) Angew. Chem. Int. Ed. , vol.53 , pp. 4244-4248
- Reutlinger, M.¹ Rodrigues, T.² Schneider, P.³ Schneider, G.⁴

7
- 0030203970
- D. E. Clark, D. R. Westhead, J. Comput. Aided Mol. Des. 1996, 10, 337-358.
- (1996) J. Comput. Aided Mol. Des. , vol.10 , pp. 337-358
- Clark, D.E.¹ Westhead, D.R.²

8
- 78951489458
- K. Funatsu, T. Miyao, M. Arakawa, Curr. Comput.-Aided Drug Des. 2011, 7, 1-9.
- (2011) Curr. Comput.-Aided Drug Des. , vol.7 , pp. 1-9
- Funatsu, K.¹ Miyao, T.² Arakawa, M.³

9
- 1542592573
- A. Balaban, Theor. Chim. Acta 1979, 53, 355-375.
- (1979) Theor. Chim. Acta , vol.53 , pp. 355-375
- Balaban, A.¹

10
- 0013490610
- M. I. Skvortsova, I. I. Baskin, O. L. Slovokhotova, V. A. Palyulin, N. S. Zefirov, J. Chem. Inf. Comput. Sci. 1993, 33, 630-634.
- (1993) J. Chem. Inf. Comput. Sci. , vol.33 , pp. 630-634
- Skvortsova, M.I.¹ Baskin, I.I.² Slovokhotova, O.L.³ Palyulin, V.A.⁴ Zefirov, N.S.⁵

11
- 0035538764
- M. I. Skvortsova, K. S. Fedyaev, V. A. Palyulin, N. S. Zefirov, Dokl. Chem. 2001, 379, 191-195.
- (2001) Dokl. Chem. , vol.379 , pp. 191-195
- Skvortsova, M.I.¹ Fedyaev, K.S.² Palyulin, V.A.³ Zefirov, N.S.⁴

12
- 0000154023
- M. S. Molchanova, V. V. Shcherbukhin, N. S. Zefirov, J. Chem. Inf. Comput. Sci. 1996, 36, 888-899.
- (1996) J. Chem. Inf. Comput. Sci. , vol.36 , pp. 888-899
- Molchanova, M.S.¹ Shcherbukhin, V.V.² Zefirov, N.S.³

13
- 0038579386
- J. L. Faulon, D. P. Visco, Jr., R. S. Pophale, J. Chem. Inf. Comput. Sci. 2003, 43, 707-720.
- (2003) J. Chem. Inf. Comput. Sci. , vol.43 , pp. 707-720
- Faulon, J.L.¹ Visco, D.P.² Pophale, R.S.³

14
- 0038173400
- J. L. Faulon, C. J. Churchwell, J. D. P. Visco, Jr., J. Chem. Inf. Comput. Sci. 2003, 43, 721-734.
- (2003) J. Chem. Inf. Comput. Sci. , vol.43 , pp. 721-734
- Faulon, J.L.¹ Churchwell, C.J.² Visco, J.D.P.³

15
- 0842332242
- C. J. Churchwell, M. D. Rintoul, S. Martin, D. P. Visco, Jr., A. Kotu, R. S. Larson, L. O. Sillerud, D. C. Brown, J.-L. Faulon, J. Mol. Graph. Modell. 2004, 22, 263-273.
- (2004) J. Mol. Graph. Modell. , vol.22 , pp. 263-273
- Churchwell, C.J.¹ Rintoul, M.D.² Martin, S.³ Visco, D.P.⁴ Kotu, A.⁵ Larson, R.S.⁶ Sillerud, L.O.⁷ Brown, D.C.⁸ Faulon, J.-L.⁹

16
- 49449088895
- H. Fujiwara, J. Wang, L. Zhao, H. Nagamochi, T. Akutsu, J. Chem. Inf. Model. 2008, 48, 1345-1357.
- (2008) J. Chem. Inf. Model. , vol.48 , pp. 1345-1357
- Fujiwara, H.¹ Wang, J.² Zhao, L.³ Nagamochi, H.⁴ Akutsu, T.⁵

17
- 84891595488
- T. Akutsu, H. Nagamochi, Comput. Struct. Biotechnol. J, 2013, e201302004,
- (2013) Comput. Struct. Biotechnol. J , pp. e201302004
- Akutsu, T.¹ Nagamochi, H.²

18
- 85161728756
- NII-2003-005E
- S. Nakano, T. Uno, NII Technical Report: Japan, NII-2003-005E, 2003, ISSN: 1346-5597.
- (2003) NII Technical Report: Japan
- Nakano, S.¹ Uno, T.²

19
- 77952771659
- Y. Ishida, Y. Kato, L. Zhao, H. Nagamochi, T. Akutsu, J. Chem. Inf. Model. 2010, 50, 934-946.
- (2010) J. Chem. Inf. Model. , vol.50 , pp. 934-946
- Ishida, Y.¹ Kato, Y.² Zhao, L.³ Nagamochi, H.⁴ Akutsu, T.⁵

20
- 26444572578
- G. H. Bakir, A. Zien, K. Tsuda, Lect. Notes Comp. Sci. 2004, 3175, 253-261.
- (2004) Lect. Notes Comp. Sci. , vol.3175 , pp. 253-261
- Bakir, G.H.¹ Zien, A.² Tsuda, K.³

21
- 0030039619
- R. S. Bohacek, C. McMartin, W. C. Guida, Med. Res. Rev. 1996, 16, 3-50.
- (1996) Med. Res. Rev. , vol.16 , pp. 3-50
- Bohacek, R.S.¹ McMartin, C.² Guida, W.C.³

22
- 84884675983
- P. G. Polishchuk, T. I. Madzhidov, A. Varnek, J. Comput. Aided Mol. Des., 2013, 27, 675-679
- (2013) J. Comput. Aided Mol. Des. , vol.27 , pp. 675-679
- Polishchuk, P.G.¹ Madzhidov, T.I.² Varnek, A.³

23
- 77952651054
- T. Miyao, M. Arakawa, K. Funatsu, Mol. Inf., 2010, 29, 111-125.
- (2010) Mol. Inf. , vol.29 , pp. 111-125
- Miyao, T.¹ Arakawa, M.² Funatsu, K.³

24
- 0029894013
- G. W. Bemis, M. A. Murcko, J. Med. Chem. 1996, 39, 2887-2893.
- (1996) J. Med. Chem. , vol.39 , pp. 2887-2893
- Bemis, G.W.¹ Murcko, M.A.²

25
- 85161743005
- Comprehensive Medicinal Chemistry from Accelrys ; http://accelrys.com/
- Comprehensive Medicinal Chemistry from Accelrys

26
- 34250628103
- P. Gramatica, QSAR Comb. Sci. 2007, 26, 694-701.
- (2007) QSAR Comb. Sci. , vol.26 , pp. 694-701
- Gramatica, P.¹

27
- 78650201311
- I. I. Baskin, N. Kireeva, A. Varnek, Mol. Inf., 2010, 29, 581-587.
- (2010) Mol. Inf. , vol.29 , pp. 581-587
- Baskin, I.I.¹ Kireeva, N.² Varnek, A.³

28
- 0001540056
- B. D. McKay, J. Algorithms 1998, 26, 306-324.
- (1998) J. Algorithms , vol.26 , pp. 306-324
- McKay, B.D.¹

29
- 0031024171
- C. A. Lipinski, F. Lombardo, B. W. Dominy, P. J. Feeney, Adv. Drug Deliv. Rev. 1997, 23, 3-25.
- (1997) Adv. Drug Deliv. Rev. , vol.23 , pp. 3-25
- Lipinski, C.A.¹ Lombardo, F.² Dominy, B.W.³ Feeney, P.J.⁴

30
- 33846516584
- Springer, New York
- C. M. Bishop, Pattern Recognition and Machine Learning, Springer, New York, 2006, p. 423-455.
- (2006) Pattern Recognition and Machine Learning , pp. 423-455
- Bishop, C.M.¹

31
- 33846627291
- J. Ghasemi, S. Saaidpour, S. D. Brown, J. Mol. Struct.: THEOCHEM 2007, 805, 27-32.
- (2007) J. Mol. Struct.: THEOCHEM , vol.805 , pp. 27-32
- Ghasemi, J.¹ Saaidpour, S.² Brown, S.D.³

32
- 33846516584
- Springer, New York
- C. M. Bishop, Pattern Recognition and Machine Learning, Springer, New York, 2006, p. 370-372.
- (2006) Pattern Recognition and Machine Learning , pp. 370-372
- Bishop, C.M.¹

33
- 0347963789
- C. M. Bishop, M. Svens̈n, C. K. I. Williams, Neural Computation, 1998, 10, 215-234.
- (1998) Neural Computation , vol.10 , pp. 215-234
- Bishop, C.M.¹ Svens̈n, M.² Williams, C.K.I.³

34
- 0021363878
- P. Broto, G. Moreau, C. Vandycke, Eur. J. Med. Chem. 1984, 19, 66-70.
- (1984) Eur. J. Med. Chem. , vol.19 , pp. 66-70
- Broto, P.¹ Moreau, G.² Vandycke, C.³

35
- 85008492587
- Wiley-VCH, Weinheim
- R. Todeschini, V. Consonni, Molecular Descriptors for Chemoinformatics, Wiley-VCH, Weinheim, 2009, p. 516-517.
- (2009) Molecular Descriptors for Chemoinformatics , pp. 516-517
- Todeschini, R.¹ Consonni, V.²

36
- 85161759500
- http://www.gvkbio.com.

37
- 33845352210
- I. Gutman, N. Trinajstić, Chem. Phys. Lett. 1972, 17, 535-538.
- (1972) Chem. Phys. Lett. , vol.17 , pp. 535-538
- Gutman, I.¹ Trinajstić, N.²

38
- 8644280181
- M. Randic, J. Am. Chem. Soc. 1975, 97, 6609-6615.
- (1975) J. Am. Chem. Soc. , vol.97 , pp. 6609-6615
- Randic, M.¹

39
- 0001201909
- A. E. Raftery, Sociolog. Methodol. 1995, 25, 111-163.
- (1995) Sociolog. Methodol. , vol.25 , pp. 111-163
- Raftery, A.E.¹

40
- 0021404166
- R. A. Redner, H. F. Walker, Siam Rev. 1984, 26, 195-237.
- (1984) Siam Rev. , vol.26 , pp. 195-237
- Redner, R.A.¹ Walker, H.F.²

41
- 57849146661
- Neural Computing Research Group, Aston University, Birmingham
- C. M. Bishop, I. T. Nabney, Netlab Toolbox, Neural Computing Research Group, 2004, Aston University, Birmingham.
- (2004) Netlab Toolbox
- Bishop, C.M.¹ Nabney, I.T.²

42
- 85161775861
- RDkit ; http://www.rdkit.org.

43
- 0004010079
- B. D. Mckay, Nauty User's Guide (version 2.2); http://cs.anu.edu.au/~bdm/nauty.
- Nauty User's Guide (Version 2.2)
- Mckay, B.D.¹

44
- 85161787659
- ChemAxon, Standardizer User Guide; https://www.chemaxon.com/.
- Standardizer User Guide

45
- 0033523672
- G. Schneider, W. Neidhart, T. Giller, G. Schmid, Angew. Chem. Int. Ed. 1999, 38, 2894-2896.
- (1999) Angew. Chem. Int. Ed. , vol.38 , pp. 2894-2896
- Schneider, G.¹ Neidhart, W.² Giller, T.³ Schmid, G.⁴

46
- 0036827075
- J. L. Durant, B. A. Leland, D. R. Henry, J. G. Nourse, J. Chem. Inf. Comput. Sci. 2002, 42, 1273-1280.
- (2002) J. Chem. Inf. Comput. Sci. , vol.42 , pp. 1273-1280
- Durant, J.L.¹ Leland, B.A.² Henry, D.R.³ Nourse, J.G.⁴

47
- 25444448065
- MIT Press, Cambridge
- C. E. Rasmussen, C. Williams, Gaussian Process for Machine Learning, MIT Press, Cambridge, 2006.
- (2006) Gaussian Process for Machine Learning
- Rasmussen, C.E.¹ Williams, C.²

* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.