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Volumn 50, Issue 6, 2010, Pages 1134-1146

Accuracy assessment of protein-based docking programs against RNA targets

Author keywords

[No Author keywords available]

Indexed keywords

BINDING ENERGY; GOLD; MOLECULAR MODELING; PROTEINS;

EID: 77954071784     PISSN: 15499596     EISSN: 1549960X     Source Type: Journal    
DOI: 10.1021/ci9004157     Document Type: Article
Times cited : (57)

References (78)
  • 1
    • 0032779273 scopus 로고    scopus 로고
    • RNA as a small-molecule drug target: Doubling the value of genomics
    • Ecker, D. J.; Griffey, R. H. RNA as a small-molecule drug target: doubling the value of genomics Drug Discovery Today 1999, 4, 420-429
    • (1999) Drug Discovery Today , vol.4 , pp. 420-429
    • Ecker, D.J.1    Griffey, R.H.2
  • 2
    • 43149103943 scopus 로고    scopus 로고
    • Targeting RNA with small molecules
    • Thomas, J. R.; Hergenrother, P. J. Targeting RNA with small molecules Chem. Rev. 2008, 108, 1171-1224
    • (2008) Chem. Rev. , vol.108 , pp. 1171-1224
    • Thomas, J.R.1    Hergenrother, P.J.2
  • 3
    • 0037770202 scopus 로고    scopus 로고
    • Versatility of aminoglycosides and prospects for their future
    • Vakulenko, S. B.; Mobashery, S. Versatility of aminoglycosides and prospects for their future Clin. Microbiol. Rev. 2003, 16, 430-450
    • (2003) Clin. Microbiol. Rev. , vol.16 , pp. 430-450
    • Vakulenko, S.B.1    Mobashery, S.2
  • 4
    • 0034783659 scopus 로고    scopus 로고
    • Targeting RNA with small-molecule drugs: Therapeutic promise and chemical challenges
    • Gallego, J.; Varani, G. Targeting RNA with small-molecule drugs: therapeutic promise and chemical challenges Acc. Chem. Res. 2001, 34, 836-843
    • (2001) Acc. Chem. Res. , vol.34 , pp. 836-843
    • Gallego, J.1    Varani, G.2
  • 8
    • 0037763817 scopus 로고    scopus 로고
    • Comparative evaluation of 11 scoring functions for molecular docking
    • Wang, R.; Lu, Y.; Wang, S. Comparative evaluation of 11 scoring functions for molecular docking J. Med. Chem. 2003, 46, 2287-2303
    • (2003) J. Med. Chem. , vol.46 , pp. 2287-2303
    • Wang, R.1    Lu, Y.2    Wang, S.3
  • 9
    • 1642357706 scopus 로고    scopus 로고
    • The many roles of computation in drug discovery
    • Jorgensen, W. L. The many roles of computation in drug discovery Science 2004, 303, 1813-1818
    • (2004) Science , vol.303 , pp. 1813-1818
    • Jorgensen, W.L.1
  • 10
    • 3242888975 scopus 로고    scopus 로고
    • Integrating virtual screening in lead discovery
    • Oprea, T. I.; Matter, H. Integrating virtual screening in lead discovery Curr. Opin. Chem. Biol. 2004, 8, 349-358
    • (2004) Curr. Opin. Chem. Biol. , vol.8 , pp. 349-358
    • Oprea, T.I.1    Matter, H.2
  • 11
    • 13544275571 scopus 로고    scopus 로고
    • Virtual screening against highly charged active sites: Identifying substrates of alpha-beta barrel enzymes
    • Kalyanaraman, C.; Bernacki, K.; Jacobson, M. P. Virtual screening against highly charged active sites: Identifying substrates of alpha-beta barrel enzymes Biochemistry 2005, 44, 2059-2071
    • (2005) Biochemistry , vol.44 , pp. 2059-2071
    • Kalyanaraman, C.1    Bernacki, K.2    Jacobson, M.P.3
  • 12
    • 17844400325 scopus 로고    scopus 로고
    • From targets to leads: The importance of advanced data analysis for decision support in drug discovery
    • Fischer, H. P.; Heyse, S. From targets to leads: The importance of advanced data analysis for decision support in drug discovery Curr. Opin. Drug Discovery 2005, 8, 334-346
    • (2005) Curr. Opin. Drug Discovery , vol.8 , pp. 334-346
    • Fischer, H.P.1    Heyse, S.2
  • 13
    • 33745199815 scopus 로고    scopus 로고
    • Virtual ligand screening: Strategies, perspectives and limitations
    • Klebe, G. Virtual ligand screening: strategies, perspectives and limitations Drug Discovery Today 2006, 11, 580-594
    • (2006) Drug Discovery Today , vol.11 , pp. 580-594
    • Klebe, G.1
  • 14
    • 33745221417 scopus 로고    scopus 로고
    • The discovery of new 11 beta-hydroxysteroid dehydrogenase type 1 inhibitors by common feature pharmacophore modeling and virtual screening
    • Schuster, D.; Maurer, E. M.; Laggner, C.; Nashev, L. G.; Wilckens, T.; Langer, T.; Odermatt, A. The discovery of new 11 beta-hydroxysteroid dehydrogenase type 1 inhibitors by common feature pharmacophore modeling and virtual screening J. Med. Chem. 2006, 49, 3454-3466
    • (2006) J. Med. Chem. , vol.49 , pp. 3454-3466
    • Schuster, D.1    Maurer, E.M.2    Laggner, C.3    Nashev, L.G.4    Wilckens, T.5    Langer, T.6    Odermatt, A.7
  • 15
    • 0034649618 scopus 로고    scopus 로고
    • Protein-based virtual screening of chemical databases. 1. Evaluation of different docking/scoring combinations
    • Bissantz, C.; Folkers, G.; Rognan, D. Protein-based virtual screening of chemical databases. 1. Evaluation of different docking/scoring combinations J. Med. Chem. 2000, 43, 4759-4767
    • (2000) J. Med. Chem. , vol.43 , pp. 4759-4767
    • Bissantz, C.1    Folkers, G.2    Rognan, D.3
  • 16
    • 4544367743 scopus 로고    scopus 로고
    • Comparative evaluation of eight docking tools for docking and virtual screening accuracy
    • Kellenberger, E.; Rodrigo, J.; Muller, P.; Rognan, D. Comparative evaluation of eight docking tools for docking and virtual screening accuracy Proteins 2004, 57, 225-242
    • (2004) Proteins , vol.57 , pp. 225-242
    • Kellenberger, E.1    Rodrigo, J.2    Muller, P.3    Rognan, D.4
  • 17
    • 11144255694 scopus 로고    scopus 로고
    • Evaluation of library ranking efficacy in virtual screening
    • Kontoyianni, M.; Sokol, G. S.; McClellan, L. M. Evaluation of library ranking efficacy in virtual screening J. Comput. Chem. 2005, 26, 11-22
    • (2005) J. Comput. Chem. , vol.26 , pp. 11-22
    • Kontoyianni, M.1    Sokol, G.S.2    McClellan, L.M.3
  • 19
    • 33244483907 scopus 로고    scopus 로고
    • On evaluating molecular-docking methods for pose prediction and enrichment factors
    • Chen, H.; Lyne, P. D.; Giordanetto, F.; Lovell, T.; Li, J. On evaluating molecular-docking methods for pose prediction and enrichment factors J. Chem. Inf. Model. 2006, 46, 401-415
    • (2006) J. Chem. Inf. Model. , vol.46 , pp. 401-415
    • Chen, H.1    Lyne, P.D.2    Giordanetto, F.3    Lovell, T.4    Li, J.5
  • 21
    • 0030954877 scopus 로고    scopus 로고
    • Structure-based discovery of ligands targeted to the RNA double helix
    • Chen, Q.; Shafer, R. H.; Kuntz, I. D. Structure-based discovery of ligands targeted to the RNA double helix Biochemistry 1997, 36, 11402-11407
    • (1997) Biochemistry , vol.36 , pp. 11402-11407
    • Chen, Q.1    Shafer, R.H.2    Kuntz, I.D.3
  • 23
    • 0036008846 scopus 로고    scopus 로고
    • Structure-based computational database screening, in vitro assay, and NMR assessment of compounds that target TAR RNA
    • Lind, K. E.; Du, Z.; Fujinaga, K.; Peterlin, B. M.; James, T. L. Structure-based computational database screening, in vitro assay, and NMR assessment of compounds that target TAR RNA Chem. Biol. 2002, 9, 185-193
    • (2002) Chem. Biol. , vol.9 , pp. 185-193
    • Lind, K.E.1    Du, Z.2    Fujinaga, K.3    Peterlin, B.M.4    James, T.L.5
  • 24
    • 4043058000 scopus 로고    scopus 로고
    • Validation of an empirical RNA-ligand scoring function for fast flexible docking using Ribodock
    • Morley, S. D.; Afshar, M. Validation of an empirical RNA-ligand scoring function for fast flexible docking using Ribodock J. Comput.-Aided Mol. Des. 2004, 18, 189-208
    • (2004) J. Comput.-Aided Mol. Des. , vol.18 , pp. 189-208
    • Morley, S.D.1    Afshar, M.2
  • 25
    • 1342343126 scopus 로고    scopus 로고
    • A structure-based strategy to identify new molecular scaffolds targeting the bacterial ribosomal A-site
    • Foloppe, N.; Chen, I. J.; Davis, B.; Hold, A.; Morley, D.; Howes, R. A structure-based strategy to identify new molecular scaffolds targeting the bacterial ribosomal A-site Bioorg. Med. Chem. 2004, 12, 935-947
    • (2004) Bioorg. Med. Chem. , vol.12 , pp. 935-947
    • Foloppe, N.1    Chen, I.J.2    Davis, B.3    Hold, A.4    Morley, D.5    Howes, R.6
  • 26
    • 3843057001 scopus 로고    scopus 로고
    • Validation of automated docking programs for docking and database screening against RNA drug targets
    • Detering, C.; Varani, G. Validation of automated docking programs for docking and database screening against RNA drug targets J. Med. Chem. 2004, 47, 4188-4201
    • (2004) J. Med. Chem. , vol.47 , pp. 4188-4201
    • Detering, C.1    Varani, G.2
  • 27
    • 32344449937 scopus 로고    scopus 로고
    • Docking of aminoglycosides to hydrated and flexible RNA
    • Moitessier, N.; Westhof, E.; Hanessian, S. Docking of aminoglycosides to hydrated and flexible RNA J. Med. Chem. 2006, 49, 1023-1033
    • (2006) J. Med. Chem. , vol.49 , pp. 1023-1033
    • Moitessier, N.1    Westhof, E.2    Hanessian, S.3
  • 29
    • 47349127321 scopus 로고    scopus 로고
    • Docking to RNA via root-mean-square-deviation-driven energy minimization with flexible ligands and flexible targets
    • Guilbert, C.; James, T. L. Docking to RNA via root-mean-square-deviation- driven energy minimization with flexible ligands and flexible targets J. Chem. Inf. Model. 2008, 48, 1257-1268
    • (2008) J. Chem. Inf. Model. , vol.48 , pp. 1257-1268
    • Guilbert, C.1    James, T.L.2
  • 30
    • 56749149586 scopus 로고    scopus 로고
    • Discovery of ligands for a novel target, the human telomerase RNA, based on flexible-target virtual screening and NMR
    • Pinto, I. G.; Guilbert, C.; Ulyanov, N. B.; Stearns, J.; James, T. L. Discovery of ligands for a novel target, the human telomerase RNA, based on flexible-target virtual screening and NMR J. Med. Chem. 2008, 51, 7205-7215
    • (2008) J. Med. Chem. , vol.51 , pp. 7205-7215
    • Pinto, I.G.1    Guilbert, C.2    Ulyanov, N.B.3    Stearns, J.4    James, T.L.5
  • 32
    • 35248883964 scopus 로고    scopus 로고
    • DrugScoreRNA - Knowledge-based scoring function to predict RNA-ligand interactions
    • Pfeffer, P.; Gohlke, H. DrugScoreRNA - knowledge-based scoring function to predict RNA-ligand interactions J. Chem. Inf. Model. 2007, 47, 1868-1876
    • (2007) J. Chem. Inf. Model. , vol.47 , pp. 1868-1876
    • Pfeffer, P.1    Gohlke, H.2
  • 34
    • 77954051497 scopus 로고    scopus 로고
    • Version 5.0 Schrödinger LLC: New York, NY
    • Glide, version 5.0; Schrödinger LLC: New York, NY, 2008.
    • (2008) Glide
  • 35
    • 77954065681 scopus 로고    scopus 로고
    • Version 8.5 Schrödinger LLC: New York, NY
    • Maestro, version 8.5; Schrödinger LLC: New York, NY, 2008.
    • (2008) Maestro
  • 36
    • 77954072641 scopus 로고    scopus 로고
    • Version 7.0 Tripos Inc: St. Louis, MO
    • SYBYL, version 7.0; Tripos Inc: St. Louis, MO, 2004.
    • (2004) SYBYL
  • 37
    • 77954072195 scopus 로고    scopus 로고
    • Version 1.0 Cambridge Crystallographic Database: Cambridge, U.K
    • Hermes, version 1.0; Cambridge Crystallographic Database: Cambridge, U.K, 2008.
    • (2008) Hermes
  • 38
    • 77954065448 scopus 로고    scopus 로고
    • Version 2.2 Schrödinger LLC: New York, NY
    • LigPrep, version 2.2; Schrödinger LLC: New York, NY, 2005.
    • (2005) LigPrep
  • 39
    • 0037424612 scopus 로고    scopus 로고
    • Coupling of drug protonation to the specific binding of aminoglycosides to the A site of 16 S rRNA: Elucidation of the number of drug amino groups involved and their identities
    • Kaul, M.; Barbieri, C. M.; Kerrigan, J. E.; Pilch, D. S. Coupling of drug protonation to the specific binding of aminoglycosides to the A site of 16 S rRNA: elucidation of the number of drug amino groups involved and their identities J. Mol. Biol. 2003, 326, 1373-1387
    • (2003) J. Mol. Biol. , vol.326 , pp. 1373-1387
    • Kaul, M.1    Barbieri, C.M.2    Kerrigan, J.E.3    Pilch, D.S.4
  • 40
    • 73349090203 scopus 로고    scopus 로고
    • Version 9.6 Schrödinger LLC: New York, NY
    • MacroModel, version 9.6; Schrödinger LLC: New York, NY, 2008
    • (2008) MacroModel
  • 43
    • 77954061998 scopus 로고    scopus 로고
    • Version 0.99 DeLano Scientific LLC: South San Francisco, CA
    • PyMOL, version 0.99; DeLano Scientific LLC: South San Francisco, CA, 2006.
    • (2006) PyMOL
  • 47
    • 33748307443 scopus 로고    scopus 로고
    • Structure-activity relationships of novel antibacterial translation inhibitors: 3,5-diamino-piperidinyl triazines
    • Zhou, Y.; Sun, Z.; Froelich, J. M.; Hermann, T.; Wall, D. Structure-activity relationships of novel antibacterial translation inhibitors: 3,5-diamino-piperidinyl triazines Bioorg. Med. Chem. Lett. 2006, 16, 5451-5456
    • (2006) Bioorg. Med. Chem. Lett. , vol.16 , pp. 5451-5456
    • Zhou, Y.1    Sun, Z.2    Froelich, J.M.3    Hermann, T.4    Wall, D.5
  • 48
    • 43049170353 scopus 로고    scopus 로고
    • 3D-QSAR and molecular docking studies of 1,3,5-triazene-2,4-diamine derivatives against r-RNA: Novel bacterial translation inhibitors
    • Sekhar, Y. N.; Nayana, M. R.; Sivakumari, N.; Ravikumar, M.; Mahmood, S. K. 3D-QSAR and molecular docking studies of 1,3,5-triazene-2,4-diamine derivatives against r-RNA: novel bacterial translation inhibitors J. Mol. Graphics Modell. 2008, 26, 1338-1352
    • (2008) J. Mol. Graphics Modell. , vol.26 , pp. 1338-1352
    • Sekhar, Y.N.1    Nayana, M.R.2    Sivakumari, N.3    Ravikumar, M.4    Mahmood, S.K.5
  • 53
    • 1842450536 scopus 로고    scopus 로고
    • NMR-based characterization of phenothiazines as a RNA binding scaffold
    • Mayer, M.; James, T. L. NMR-based characterization of phenothiazines as a RNA binding scaffold J. Am. Chem. Soc. 2004, 126, 4453-4460
    • (2004) J. Am. Chem. Soc. , vol.126 , pp. 4453-4460
    • Mayer, M.1    James, T.L.2
  • 54
    • 13844312649 scopus 로고    scopus 로고
    • ZINC - A free database of commercially available compounds for virtual screening
    • Irwin, J. J.; Shoichet, B. K. ZINC - a free database of commercially available compounds for virtual screening J. Chem. Inf. Model. 2005, 45, 177-182
    • (2005) J. Chem. Inf. Model. , vol.45 , pp. 177-182
    • Irwin, J.J.1    Shoichet, B.K.2
  • 55
    • 37249062877 scopus 로고    scopus 로고
    • Version 2.1 Accelrys Inc.: San Diego, CA
    • Discovery Studio, version 2.1; Accelrys Inc.: San Diego, CA, 2009.
    • (2009) Discovery Studio
  • 56
    • 17144385534 scopus 로고    scopus 로고
    • Virtual screening workflow development guided by the receiver operating characteristic curve approach. Application to high-throughput docking on metabotropic glutamate receptor subtype 4
    • Triballeau, N.; Acher, F.; Brabet, I.; Pin, J. P.; Bertrand, H. O. Virtual screening workflow development guided by the receiver operating characteristic curve approach. Application to high-throughput docking on metabotropic glutamate receptor subtype 4 J. Med. Chem. 2005, 48, 2534-2547
    • (2005) J. Med. Chem. , vol.48 , pp. 2534-2547
    • Triballeau, N.1    Acher, F.2    Brabet, I.3    Pin, J.P.4    Bertrand, H.O.5
  • 57
    • 67650097331 scopus 로고    scopus 로고
    • Comparison of several molecular docking programs: Pose prediction and virtual screening accuracy
    • Cross, J. B.; Thompson, D. C.; Rai, B. K.; Baber, J. C.; Fan, K. Y.; Hu, Y.; Humblet, C. Comparison of several molecular docking programs: pose prediction and virtual screening accuracy J. Chem. Inf. Model. 2009, 49, 1455-1474
    • (2009) J. Chem. Inf. Model. , vol.49 , pp. 1455-1474
    • Cross, J.B.1    Thompson, D.C.2    Rai, B.K.3    Baber, J.C.4    Fan, K.Y.5    Hu, Y.6    Humblet, C.7
  • 58
    • 41349093326 scopus 로고    scopus 로고
    • What do we know and when do we know it
    • Nicholls, A. What do we know and when do we know it J. Compu.-Aided Mol. Des. 2008, 22, 239-255
    • (2008) J. Compu.-Aided Mol. Des. , vol.22 , pp. 239-255
    • Nicholls, A.1
  • 59
    • 52049115190 scopus 로고    scopus 로고
    • Virtual screening using PLS discriminant analysis and ROC curve approach: An application study on PDE4 inhibitors
    • Rizzi, A.; Fioni, A. Virtual screening using PLS discriminant analysis and ROC curve approach: an application study on PDE4 inhibitors J. Chem. Inf. Model. 2008, 48, 1686-1692
    • (2008) J. Chem. Inf. Model. , vol.48 , pp. 1686-1692
    • Rizzi, A.1    Fioni, A.2
  • 60
    • 41349093326 scopus 로고    scopus 로고
    • What do we know and when do we know it
    • Nicholls, A. What do we know and when do we know it J. Comput.-Aided Mol. Des. 2008, 22, 239-255
    • (2008) J. Comput.-Aided Mol. Des. , vol.22 , pp. 239-255
    • Nicholls, A.1
  • 62
    • 0037448895 scopus 로고    scopus 로고
    • Discovery of aminoglycoside mimetics by NMR-based screening of Escherichia coli A-site RNA
    • Yu, L.; Oost, T. K.; Schkeryantz, J. M.; Yang, J.; Janowick, D.; Fesik, S. W. Discovery of aminoglycoside mimetics by NMR-based screening of Escherichia coli A-site RNA J. Am. Chem. Soc. 2003, 125, 4444-4450
    • (2003) J. Am. Chem. Soc. , vol.125 , pp. 4444-4450
    • Yu, L.1    Oost, T.K.2    Schkeryantz, J.M.3    Yang, J.4    Janowick, D.5    Fesik, S.W.6
  • 63
    • 33847655150 scopus 로고    scopus 로고
    • Classification of water molecules in protein binding sites
    • Barillari, C.; Taylor, J.; Viner, R.; Essex, J. W. Classification of water molecules in protein binding sites J. Am. Chem. Soc. 2007, 129, 2577-2587
    • (2007) J. Am. Chem. Soc. , vol.129 , pp. 2577-2587
    • Barillari, C.1    Taylor, J.2    Viner, R.3    Essex, J.W.4
  • 64
    • 41549091964 scopus 로고    scopus 로고
    • Ligand-protein docking with water molecules
    • Roberts, B. C.; Mancera, R. L. Ligand-protein docking with water molecules J. Chem. Inf. Model. 2008, 48, 397-408
    • (2008) J. Chem. Inf. Model. , vol.48 , pp. 397-408
    • Roberts, B.C.1    Mancera, R.L.2
  • 65
    • 0034886697 scopus 로고    scopus 로고
    • Crystal structure of paromomycin docked into the eubacterial ribosomal decoding A site
    • Vicens, Q.; Westhof, E. Crystal structure of paromomycin docked into the eubacterial ribosomal decoding A site Structure 2001, 9, 647-658
    • (2001) Structure , vol.9 , pp. 647-658
    • Vicens, Q.1    Westhof, E.2
  • 66
    • 0033576680 scopus 로고    scopus 로고
    • Consensus scoring: A method for obtaining improved hit rates from docking databases of three-dimensional structures into proteins
    • Charifson, P. S.; Corkery, J. J.; Murcko, M. A.; Walters, W. P. Consensus scoring: A method for obtaining improved hit rates from docking databases of three-dimensional structures into proteins J. Med. Chem. 1999, 42, 5100-5109
    • (1999) J. Med. Chem. , vol.42 , pp. 5100-5109
    • Charifson, P.S.1    Corkery, J.J.2    Murcko, M.A.3    Walters, W.P.4
  • 67
    • 65349195698 scopus 로고    scopus 로고
    • Molecular docking and ligand specificity in fragment-based inhibitor discovery
    • Chen, Y.; Shoichet, B. K. Molecular docking and ligand specificity in fragment-based inhibitor discovery Nat. Chem. Biol. 2009, 5, 358-364
    • (2009) Nat. Chem. Biol. , vol.5 , pp. 358-364
    • Chen, Y.1    Shoichet, B.K.2
  • 69
    • 68149165362 scopus 로고    scopus 로고
    • Effect of Input Differences on the Results of Docking Calculations
    • Feher, M.; Williams, C. I. Effect of Input Differences on the Results of Docking Calculations J. Chem. Inf. Model. 2009, 49, 1704-1714
    • (2009) J. Chem. Inf. Model. , vol.49 , pp. 1704-1714
    • Feher, M.1    Williams, C.I.2
  • 70
    • 67650077383 scopus 로고    scopus 로고
    • Influence of protonation, tautomeric, and stereoisomeric states on protein-ligand docking results
    • ten Brink, T.; Exner, T. E. Influence of protonation, tautomeric, and stereoisomeric states on protein-ligand docking results J. Chem. Inf. Model. 2009, 49, 1535-1546
    • (2009) J. Chem. Inf. Model. , vol.49 , pp. 1535-1546
    • Ten Brink, T.1    Exner, T.E.2
  • 71
    • 67349261359 scopus 로고    scopus 로고
    • Effects of protein conformation in docking: Improved pose prediction through protein pocket adaptation
    • Jain, A. N. Effects of protein conformation in docking: improved pose prediction through protein pocket adaptation J. Comput.-Aided Mol. Des. 2009, 23, 355-374
    • (2009) J. Comput.-Aided Mol. Des. , vol.23 , pp. 355-374
    • Jain, A.N.1
  • 73
    • 0032571359 scopus 로고    scopus 로고
    • Paromomycin binding induces a local conformational change in the A-site of 16 S rRNA
    • Fourmy, D.; Yoshizawa, S.; Puglisi, J. D. Paromomycin binding induces a local conformational change in the A-site of 16 S rRNA J. Mol. Biol. 1998, 277, 333-345
    • (1998) J. Mol. Biol. , vol.277 , pp. 333-345
    • Fourmy, D.1    Yoshizawa, S.2    Puglisi, J.D.3
  • 74
    • 0034595705 scopus 로고    scopus 로고
    • Strategies for the Design of Drugs Targeting RNA and RNA-Protein Complexes
    • Hermann, T. Strategies for the Design of Drugs Targeting RNA and RNA-Protein Complexes Angew. Chem., Int. Ed. Engl. 2000, 39, 1890-1904
    • (2000) Angew. Chem., Int. Ed. Engl. , vol.39 , pp. 1890-1904
    • Hermann, T.1
  • 75
    • 33846933784 scopus 로고    scopus 로고
    • Optimizing fragment and scaffold docking by use of molecular interaction fingerprints
    • Marcou, G.; Rognan, D. Optimizing fragment and scaffold docking by use of molecular interaction fingerprints J. Chem. Inf. Model. 2007, 47, 195-207
    • (2007) J. Chem. Inf. Model. , vol.47 , pp. 195-207
    • Marcou, G.1    Rognan, D.2
  • 76
    • 67650997041 scopus 로고    scopus 로고
    • Virtual fragment screening: An exploration of various docking and scoring protocols for fragments using Glide
    • Kawatkar, S.; Wang, H.; Czerminski, R.; Joseph-McCarthy, D. Virtual fragment screening: an exploration of various docking and scoring protocols for fragments using Glide J. Comput.-Aided Mol. Des. 2009, 23, 527-539
    • (2009) J. Comput.-Aided Mol. Des. , vol.23 , pp. 527-539
    • Kawatkar, S.1    Wang, H.2    Czerminski, R.3    Joseph-Mccarthy, D.4
  • 77
    • 33749245117 scopus 로고    scopus 로고
    • Prediction of protein-ligand interactions. Docking and scoring: Successes and gaps
    • Leach, A. R.; Shoichet, B. K.; Peishoff, C. E. Prediction of protein-ligand interactions. Docking and scoring: successes and gaps J. Med. Chem. 2006, 49, 5851-5855
    • (2006) J. Med. Chem. , vol.49 , pp. 5851-5855
    • Leach, A.R.1    Shoichet, B.K.2    Peishoff, C.E.3
  • 78
    • 33747200808 scopus 로고    scopus 로고
    • Combining docking and molecular dynamic simulations in drug design
    • Alonso, H.; Bliznyuk, A. A.; Gready, J. E. Combining docking and molecular dynamic simulations in drug design Med. Res. Rev. 2006, 26, 531-568
    • (2006) Med. Res. Rev. , vol.26 , pp. 531-568
    • Alonso, H.1    Bliznyuk, A.A.2    Gready, J.E.3


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.