SCOPUS 정보 검색 플랫폼

Molecular Informatics

Volumn 30, Issue 9, 2011, Pages 765-777

Modeling choices for virtual screening hit identification

(5) Bergeron, Charles a,b Krein, Michael a Moore, Gregory a,c Breneman, Curt M a Bennett, Kristin P a

a Research Rensselaer Polytechnic Institute (United States)

b ALBANY COLLEGE OF PHARMACY AND HEALTH SCIENCES (United States)

c Bryant and Stratton College (United States)

Author keywords

Balanced classification; Computational chemistry; Drug design; Fast algorithms; High throughput screening; Kernel functions; Molecular descriptors; Screening hit identification; Support vector machines

Indexed keywords

COMPUTATIONAL CHEMISTRY; DATA MINING; DRUG PRODUCTS; EXTRACTION; THROUGHPUT;

BALANCED CLASSIFICATION; DRUG DESIGN; FAST ALGORITHMS; HIGH THROUGHPUT SCREENING; HIGH-THROUGHPUT SCREENS; KERNEL FUNCTION; MODEL CHOICE; MOLECULAR DESCRIPTORS; SCREENING HIT IDENTIFICATION; SUPPORT VECTORS MACHINE;

SUPPORT VECTOR MACHINES;

ARTICLE; CHEMICAL STRUCTURE; COMPUTER MODEL; CONTROLLED STUDY; DATA EXTRACTION; DRUG DESIGN; HIGH THROUGHPUT SCREENING; PRIORITY JOURNAL; SUPPORT VECTOR MACHINE; VIRTUAL REALITY MODELING LANGUAGE;

EID: 80052911882 PISSN: 18681743 EISSN: 18681751 Source Type: Journal
DOI: 10.1002/minf.201100092 Document Type: Article

Times cited : (2)

References (32)

1
- 0019422355
- Y. C. Martin, J. Med. Chem. 1981, 24, 229 - 237.
- (1981) J. Med. Chem. , vol.24 , pp. 229-237
- Martin, Y.C.¹

2
- 34548317031
- D. Rognan, Brit. J. Pharmacol. 2007, 152, 38 - 52.
- (2007) Brit. J. Pharmacol. , vol.152 , pp. 38-52
- Rognan, D.¹

3
- 44449139387
- L. Xie, P. E. Bourne, Proc. Nat. Acad. Sci. USA 2008, 105, 5441 - 5446.
- (2008) Proc. Nat. Acad. Sci. USA , vol.105 , pp. 5441-5446
- Xie, L.¹ Bourne, P.E.²

4
- 68249144628
- e.
- S. L. Kinnings, N. Liu, N. Buchmeier, P. J. Tonge, L. Xie, P. E. Bourne, PLoS Comput. Biol. 2009, 5(7), e 1000423.
- (2009) PLoS Comput. Biol. , vol.57 , pp. 1000423
- Kinnings, S.L.¹ Liu, N.² Buchmeier, N.³ Tonge, P.J.⁴ Xie, L.⁵ Bourne, P.E.⁶

5
- 77649229098
- S. Das, M. P. Krein, C. M. Breneman, J. Chem. Inf. Model. 2010, 50, 298 - 308.
- (2010) J. Chem. Inf. Model. , vol.50 , pp. 298-308
- Das, S.¹ Krein, M.P.² Breneman, C.M.³

6
- 74849085203
- D. M. Krüger, A. Evers, Chem. Med. Chem. 2010, 5(1), 148 - 58.
- (2010) Chem. Med. Chem. , vol.51 , pp. 148-158
- Krüger, D.M.¹ Evers, A.²

7
- 2942592378
- T. Clarke., J. Mol. Graph. Model. 2004 22(6), 519 - 525.
- (2004) J. Mol. Graph. Model. , vol.226 , pp. 519-525
- Clarke, T.¹

8
- 40149097368
- D. S. Auld, J. Inglese, A. Jadhav, C. P. Austin, G. S. Sittampalam, C. Montrose- Rafizadeh, J. E. Mcgee, P. W. Iversen, Eur. Pharm. Rev. 2007, 53 - 63.
- (2007) Eur. Pharm. Rev. , pp. 53-63
- Auld, D.S.¹ Inglese, J.² Jadhav, A.³ Austin, C.P.⁴ Sittampalam, G.S.⁵ Montrose-Rafizadeh, C.⁶ McGee, J.E.⁷ Iversen, P.W.⁸

9
- 2642584014
- 2 nd ed. (Eds: R. Seethala, L. Zhang), Marcel Dekker, New York
- N. T. Southall, A. Jadhav, R. Huang, T. Nguyen, Y. Wang, in Handbook of Drug Screening, 2 nd ed., (Eds: R. Seethala, L. Zhang,), Marcel Dekker, New York, 2009, pp. 442 - 463.
- (2009) Handbook of Drug Screening , pp. 442-463
- Southall, N.T.¹ Jadhav, A.² Huang, R.³ Nguyen, T.⁴ Wang, Y.⁵

10
- 33746789921
- J. Inglese, D. S. Auld, A. Jadhav, R. L. Johnson, A. Simeonov, A. Yasgar, W. Zheng, C. P. Austin, Proc. Natl. Acad. Sci. USA 2006, 103, 11473 - 11478.
- (2006) Proc. Natl. Acad. Sci. USA , vol.103 , pp. 11473-11478
- Inglese, J.¹ Auld, D.S.² Jadhav, A.³ Johnson, R.L.⁴ Simeonov, A.⁵ Yasgar, A.⁶ Zheng, W.⁷ Austin, C.P.⁸

11
- 85164057111
- iv-vii.
- A. Hill, J. Physiol. 1910, 40, iv-vii.
- (1910) J. Physiol. , vol.40
- Hill, A.¹

12
- 0003450542
- Springer, New York.
- V. N. Vapnik., The Nature of Statistical Learning Theory, Springer, New York, 1995.
- (1995) The Nature of Statistical Learning Theory
- Vapnik, V.N.¹

13
- 34249753618
- C. Cortes, V. Vapnik, Machine Learning 1995, 20, 273 - 297.
- (1995) Machine Learning , vol.20 , pp. 273-297
- Cortes, C.¹ Vapnik, V.²

14
- 0026966646
- B. E. Boser, I. M. Guyon, V. N. Vapnik, Proc. ACM Workshop on Computational Learning Theory 1992, 144 - 152
- (1992) Proc. ACM Workshop on Computational Learning Theory , pp. 144-152
- Boser, B.E.¹ Guyon, I.M.² Vapnik, V.N.³

15
- 0037695279
- World Scientific, Singapore.
- J. A. K. Sukyens, T. Van Gestel, J. De Brabanter, B. De Moor, J. Vanderwalle, Least Squares Support Vector Machines, World Scientific, Singapore, 2002.
- (2002) Least Squares Support Vector Machines
- Sukyens, J.A.K.¹ Gestel, T.V.² Brabanter, J.D.³ Moor, B.D.⁴ Vanderwalle, J.⁵

16
- 32344448950
- N. Malo, J. A. Hanley, S. Cerquozzi, J. Pelletier, R. Nadon, Nat. Biotechnol. 2006, 24, 167 - 175.
- (2006) Nat. Biotechnol. , vol.24 , pp. 167-175
- Malo, N.¹ Hanley, J.A.² Cerquozzi, S.³ Pelletier, J.⁴ Nadon, R.⁵

17
- 0015923871
- G. L. Atkins, Eur. J. Biochem. 1973, 33, 175 - 180.
- (1973) Eur. J. Biochem. , vol.33 , pp. 175-180
- Atkins, G.L.¹

18
- 85164045782
- submitted
- C. Bergeron, G. Moore, M. Krein, C. M. Breneman, K. P. Bennett, J. Chem. Inf. Model., submitted.
- J. Chem. Inf. Model
- Bergeron, C.¹ Moore, G.² Krein, M.³ Breneman, C.M.⁴ Bennett, K.P.⁵

19
- 0034784262
- M. Randic, J. Mol. Graph. Model. 2001, 20(1), 19 - 35.
- (2001) J. Mol. Graph. Model. , vol.201 , pp. 19-35
- Randic, M.¹

20
- 0004315104
- Vol. 11, Wiley- VCH, Weinheim.
- R. Todeschini, V. Consonni, Handbook of Molecular Descriptors, Vol. 11, Wiley- VCH, Weinheim, 2000.
- (2000) Handbook of Molecular Descriptors
- Todeschini, R.¹ Consonni, V.²

21
- 0016771380
- L. B. Kier, W. J. Murray, M. Randic, L. H. Hall, J. Pharmacol. Sci. 1975, 64, 1971 - 1974.
- (1975) J. Pharmacol. Sci. , vol.64 , pp. 1971-1974
- Kier, L.B.¹ Murray, W.J.² Randic, M.³ Hall, L.H.⁴

22
- 0041353725
- C. M. Breneman, C. M. Sundling, N. Sukumar, L. Shen, W. P. Katt, M. J. Embrechts, J. Comput. Aided Mol. Design 2003, 17, 231 - 240.
- (2003) J. Comput. Aided Mol. Design , vol.17 , pp. 231-240
- Breneman, C.M.¹ Sundling, C.M.² Sukumar, N.³ Shen, L.⁴ Katt, W.P.⁵ Embrechts, M.J.⁶

23
- 0034461768
- A. Lipinski, J. Pharmacol. Toxicol. Meth. 2004, 44, 235 - 249.
- (2004) J. Pharmacol. Toxicol. Meth. , vol.44 , pp. 235-249
- Lipinski, A.¹

24
- 0003946510
- 2 nd ed., Springer, New York.
- I. T. Jolliffe, Principal Component Analysis, 2 nd ed., Springer, New York, 2002.
- (2002) Principal Component Analysis
- Jolliffe, I.T.¹

25
- 85164043283
- Y. J. Lee, O. L. Mangasarian, Proc. SIAM Int. Conf. on Data Mining 2001, 11.
- (2001) Proc. SIAM Int. Conf. on Data Mining , pp. 11
- Lee, Y.J.¹ Mangasarian, O.L.²

26
- 33749563073
- T. Joachims., Proc. ACM Conf. Knowledge Discovery and Data Mining, 2006, 217 - 226.
- (2006) Proc. ACM Conf. Knowledge Discovery and Data Mining , pp. 217-226
- Joachims, T.¹

27
- 80052911295
- C. H. Teo, Q. V. Le, A. Smola, S. V. N. Vishwanathan, Proc. ACM Conf. Knowledge Discovery and Data Mining 2007, 727 - 736.
- (2007) Proc. ACM Conf. Knowledge Discovery and Data Mining , pp. 727-736
- Teo, C.H.¹ Le, Q.V.² Smola, A.³ Vishwanathan, S.V.N.⁴

28
- 85164056581
- submitted
- C. Bergeron, G. Moore, J. Zaretzki, C. M. Breneman, K. P. Bennett, IEEE T. Pattern Anal 2011, submitted.
- (2011) IEEE T. Pattern Anal
- Bergeron, C.¹ Moore, G.² Zaretzki, J.³ Breneman, C.M.⁴ Bennett, K.P.⁵

29
- 29244453931
- P. Drineas, M. W. Mahoney, J. Mach. Learn. Res. 2005, 6, 2153 - 2175.
- (2005) J. Mach. Learn. Res. , vol.6 , pp. 2153-2175
- Drineas, P.¹ Mahoney, M.W.²

30
- 47249158951
- G. Kunapuli, K. P. Bennett, J. Hu, J. S. Pang, Opt. Meth. Soft. 2008, 23(4), 475 - 489.
- (2008) Opt. Meth. Soft. , vol.234 , pp. 475-489
- Kunapuli, G.¹ Bennett, K.P.² Hu, J.³ Pang, J.S.⁴

31
- 77951231579
- G. Moore, C. Bergeron, K. P. Bennett, IEEE Int. Conf. on Data Mining Workshops 2009, 374 - 381.
- (2009) IEEE Int. Conf. on Data Mining Workshops , pp. 374-381
- Moore, G.¹ Bergeron, C.² Bennett, K.P.³

32
- 85164050433
- in press
- G. Moore, C. Bergeron, K. P. Bennett. Mach. Learn. 2011, in press.
- (2011) Mach. Learn.
- Moore, G.¹ Bergeron, C.² Bennett, K.P.³

* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.