SCOPUS 정보 검색 플랫폼

Journal of Computer-Aided Molecular Design

Volumn 16, Issue 2, 2002, Pages 129-149

Flexible docking under pharmacophore type constraints

(4) Hindle, Sally A a,b,c Rarey, Matthias a,b,c Buning, Christian a,b,c Lengauer, Thomas a,b,c

a FRAUNHOFER INSTITUTE FOR ALGORITHMS AND SCIENTIFIC COMPUTING SCAI (Germany)

b BioSolveIT GmbH (Germany)

c MAX PLANCK INSTITUTE FOR INFORMATICS (Germany)

Author keywords

Constraint; Flexible docking; Molecular modeling; Pharmacophore; Protein ligand interaction; Virtual screening

Indexed keywords

BINDING ENERGY; COMPLEXATION; MOLECULES; PHARMACODYNAMICS; PROTEINS;

ACTIVE SITE; CONSTRAINT; DOCKING SOLUTIONS; FLEXIBLE DOCKING; PHARMACOPHORES; PROTEIN-LIGAND INTERACTIONS; ROOT-MEAN-SQUARE DEVIATIONS; RUNTIMES; TYPE CONSTRAINTS; VIRTUAL SCREENING;

LIGANDS;

ACETAZOLAMIDE; CARBONATE DEHYDRATASE; ELASTASE; ELASTASE INHIBITOR; LIGAND; METALLOPROTEINASE INHIBITOR; SIALIDASE INHIBITOR; THERMOLYSIN; VIRUS SIALIDASE; DIHYDROFOLATE REDUCTASE;

ALGORITHM; ARTICLE; CALCULATION; COMPUTER PROGRAM; CONTROLLED STUDY; DATA BASE; DRUG INFORMATION; DRUG RECEPTOR BINDING; DRUG STRUCTURE; PHARMACOPHORE; PRIORITY JOURNAL; PROTEIN BINDING; PROTEIN INTERACTION; PROTEIN TARGETING; SCREENING; BINDING SITE; CHEMICAL STRUCTURE; CHEMISTRY; COMPUTER SIMULATION; DRUG DESIGN; DRUG SCREENING;

ALGORITHMS; BINDING SITES; CARBONIC ANHYDRASES; COMPUTER SIMULATION; DRUG DESIGN; DRUG EVALUATION, PRECLINICAL; LIGANDS; MODELS, MOLECULAR; PROTEIN BINDING; SOFTWARE; TETRAHYDROFOLATE DEHYDROGENASE; THERMOLYSIN;

EID: 0036022958 PISSN: 0920654X EISSN: None Source Type: Journal
DOI: 10.1023/A:1016399411208 Document Type: Article

Times cited : (187)

References (33)

1
- 0033954256
- (2000) Nucl. Acids Res , vol.28 , pp. 235
- Berman, H.M.¹ Westbrook, J.² Feng, Z.³ Gilliland, G.⁴ Bhat, T.N.⁵ Weissig, H.⁶ Shindyalov, I.N.⁷ Bourne, P.E.⁸

2
- 0034986310
- (2001) Curr. Opin. Drug. Discov. Dev , vol.4 , pp. 301
- Good, A.¹

3
- 0033915982
- (2000) Curr. Opin. Struct. Biol , vol.10 , pp. 401
- Gane, P.J.¹ Dean, P.M.²

4
- 0035416126
- (2001) Curr. Opin. Chem. Biol , vol.5 , pp. 375
- Abagyan, R.¹ Totrov, M.²

5
- 0030599010
- (1996) J. Mol. Biol , vol.261 , pp. 470
- Rarey, M.¹ Kramer, B.² Lengauer, T.³ Klebe, G.⁴

6
- 0001462919
- (1977) Prog. Mol. Subcell. Biol , vol.5 , pp. 117
- Gund, P.¹

7
- 0027548454
- (1993) J. Comput. Aid. Mol. Des , vol.7 , pp. 83
- Martin, Y.C.¹ Bures, M.G.² Danaher, E.A.³ DeLazzer, J.⁴ Lico, I.⁵ Pavlik, P.A.⁶

8
- 0028256928
- (1994) J. Chem. Inf. Comput. Sci , vol.34 , pp. 197
- Clark, D.E.¹ Jones, G.² Willett, P.³

9
- 0009919961
- (ed.), Pharmacophore Perception, Development, and Use in Drug Design. International University Line, La Jolla, CA, USA
- (2000)
- Güner, O.F.¹

10
- 0021871375
- (1985) J. Med. Chem , vol.28 , pp. 849
- Goodford, P.J.¹

11
- 0029895576
- (1996) J. Mol. Biol , vol.259 , pp. 175
- Lawkowski, R.A.¹ Thornton, J.M.² Humblet, C.³ Singh, J.⁴

12
- 0033047007
- (1999) J. Mol. Biol , vol.289 , pp. 1093
- Verdonk, M.L.¹ Cole, J.C.² Taylor, R.³

13
- 0034284367
- (2000) Prot. Struct. Funct. Genet , vol.40 , pp. 623
- Fradera, X.¹ Knegtel, R.M.A.² Mestres, J.³

14
- 6244283606
- (1997) J. Comput. Chem , vol.18 , pp. 1175
- Ewing, T.¹ Kuntz, I.D.²

15
- 0000681927
- Güner, O.F. (ed.), Development and Use in Drug Design. International University Line, La Jolla, CA, USA
- (2000) Pharmacophore Perception , pp. 351-367
- Thomas B.E. IV¹ Joseph-McCarthy, D.² Alvarez, J.C.³

16
- 0030076041
- (1996) J. Comput. Aid. Mol. Des , vol.10 , pp. 41
- Rarey, M.¹ Wefing, S.² Lengauer, T.³

17
- 0031181870
- (1997) J. Comput. Aid. Mol. Des , vol.11 , pp. 369
- Rarcy, M.¹ Kramer, B.² Lengauer, T.³

18
- 0026813925
- (1992) J. Comput. Aid. Mol. Des , vol.6 , pp. 61
- Böhm, H.-J.¹

19
- 0028454828
- (1994) J. Comput. Aid. Mol. Des , vol.8 , pp. 243
- Böhm, H.-J.¹

20
- 31444452744
- (1990) Tetrahedron Comput. Method , vol.3 , pp. 537
- Gasteiger, J.¹ Rudolph, C.² Sadowski, J.³

21
- 84945709831
- (1962) Commun. Assoc. Comput. Machinery , vol.5 , pp. 345
- Floyd, R.W.¹

22
- 84945708259
- (1962) J. Assoc. Comput. Machinery , vol.9 , pp. 11
- Warshall, S.¹

23
- 0028337945
- (1994) J. Chem. Inf. Comput. Sci , vol.34 , pp. 190
- Hurst, T.¹

24
- 0009887602
- Tripos Associates, Inc., St. Louis, Missouri, USA. UNITY 4.2 Rapid Database Searching for Structures Matching Pharmacophore or Receptor-site Constraints
- (2000)

25
- 0029385233
- (1995) J. Comput. Aid. Mol. Des , vol.9 , pp. 381
- Murray, C.W.¹ Clark, D.E.² Byrne, D.G.³

26
- 0032015039
- (1998) J. Chem. Inf. Comput. Sci , vol.38 , pp. 220
- Handschuh, S.¹ Wagener, M.² Gasteiger, J.³

27
- 0032738842
- (1999) Protein Struct. Funct. Genet , vol.37 , pp. 228
- Kramer, B.¹ Rarey, M.² Lengauer, T.³

28
- 0032149905
- (1998) J. Comput. Aid. Mol. Des , vol.12 , pp. 471
- Rarey, M.¹ Dixon, J.S.²

29
- 0035910596
- (2001) Angew. Chem. Int. Ed , vol.40 , pp. 389
- Grn̈eberg, S.¹ Wendt, B.² Klebe, G.³

30
- 0024362678
- (1989) J. Med. Chem , vol.32 , pp. 1895
- Selassie, C.D.¹ Fang, Z.X.² Li, R.L.³ Hansch, C.⁴ Debnath, G.⁵ Klein, T.E.⁶ Langridge, R.⁷ Kaufman, B.T.⁸

31
- 0009943527
- Guner, O.F. (ed.), Pharmacophore Perception, Development and Use in Drug Design. International University Line, La Jolla, California, USA
- (2000) , pp. 353-367
- Hoffman, R.¹ Li, H.² Langer, T.³

32
- 0034645763
- (2000) J. Mol. Biol , vol.295 , pp. 337
- Gohlke, H.¹ Hendlich, M.² Klebe, G.³

33
- 0035957528
- (2001) J. Mol. Biol , vol.308 , pp. 377
- Claußen, H.¹ Buning, C.² Rarey, M.³

* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.