메뉴 건너뛰기




Volumn 50, Issue 1, 2003, Pages 81-93

Virtual screening to enrich hit lists from high-throughput screening: A case study on small-molecule inhibitors of angiogenin

Author keywords

Angiogenin; Consensus scoring; Enrichment; Enzyme inhibitor; False positives; High throughput screening; Ligand docking; Ribonuclease; Virtual screening

Indexed keywords

ANGIOGENIN; INHIBITOR PROTEIN;

EID: 0037235881     PISSN: 08873585     EISSN: None     Source Type: Journal    
DOI: 10.1002/prot.10270     Document Type: Article
Times cited : (90)

References (79)
  • 1
    • 0033863669 scopus 로고    scopus 로고
    • High-throughput screening: New technology for the 21st century
    • Hertzberg RP, Pope AJ. High-throughput screening: new technology for the 21st century. Curr Opin Chem Biol 2000;4:445-451.
    • (2000) Curr Opin Chem Biol , vol.4 , pp. 445-451
    • Hertzberg, R.P.1    Pope, A.J.2
  • 2
    • 0032175112 scopus 로고    scopus 로고
    • Technological advances in high-throughput screening
    • Fernandes PB. Technological advances in high-throughput screening. Curr Opin Chem Biol 1998;2:597-603.
    • (1998) Curr Opin Chem Biol , vol.2 , pp. 597-603
    • Fernandes, P.B.1
  • 3
    • 0002770488 scopus 로고    scopus 로고
    • Shifting the bottlenecks: HTS matures
    • Ullmann D. Shifting the bottlenecks: HTS matures. Drug Discov Today (Suppl) 2001;6:S15-S16.
    • (2001) Drug Discov Today (Suppl) , vol.6 , pp. S15-S16
    • Ullmann, D.1
  • 4
    • 0035369725 scopus 로고    scopus 로고
    • Miniaturized HTS technologies- uHTS
    • Wolcke J, Ullmann D. Miniaturized HTS technologies- uHTS. Drug Discov Today 2001;6:637-646.
    • (2001) Drug Discov Today , vol.6 , pp. 637-646
    • Wolcke, J.1    Ullmann, D.2
  • 5
    • 0033003760 scopus 로고    scopus 로고
    • A simple statistical parameter for use in evaluation and validation of high throughput screening assays
    • Zhang JH, Chung TD, Oldenburg KR. A simple statistical parameter for use in evaluation and validation of high throughput screening assays. J Biomol Screen 1999;4:67-73.
    • (1999) J Biomol Screen , vol.4 , pp. 67-73
    • Zhang, J.H.1    Chung, T.D.2    Oldenburg, K.R.3
  • 6
    • 0034181706 scopus 로고    scopus 로고
    • Confirmation of primary active substances from high throughput screening of chemical and biological populations: A statistical approach and practical considerations
    • Zhang JH, Chung TD, Oldenburg KR. Confirmation of primary active substances from high throughput screening of chemical and biological populations: a statistical approach and practical considerations. J Comb Chem 2000;2:258-265.
    • (2000) J Comb Chem , vol.2 , pp. 258-265
    • Zhang, J.H.1    Chung, T.D.2    Oldenburg, K.R.3
  • 7
    • 0024491426 scopus 로고
    • Recent advances in comparative molecular field analysis (CoMFA)
    • Cramer RD III, Patterson DE, Bunce JD. Recent advances in comparative molecular field analysis (CoMFA). Prog Clin Biol Res 1989;291:161-165.
    • (1989) Prog Clin Biol Res , vol.291 , pp. 161-165
    • Cramer, R.D.1    Patterson, D.E.2    Bunce, J.D.3
  • 8
    • 0032619115 scopus 로고    scopus 로고
    • Application of nearest-neighbor and cluster analysis in pharmaceutical lead discovery
    • Stanton DT, Morris TW, Roychoudhury S, Parker CN. Application of nearest-neighbor and cluster analysis in pharmaceutical lead discovery. J Chem InfComput Sci 1999;399:21-27.
    • (1999) J Chem InfComput Sci , vol.399 , pp. 21-27
    • Stanton, D.T.1    Morris, T.W.2    Roychoudhury, S.3    Parker, C.N.4
  • 9
    • 0033217466 scopus 로고    scopus 로고
    • Analysis of a large structure/biological activity data set using recursive partitioning
    • Rusinko A, Farmen MW, Lambert CG, Brown PL, Young SS. Analysis of a large structure/biological activity data set using recursive partitioning. J Chem Inf Comput Sci 1999;39:1017-1026.
    • (1999) J Chem Inf Comput Sci , vol.39 , pp. 1017-1026
    • Rusinko A1    Farmen, M.W.2    Lambert, C.G.3    Brown, P.L.4    Young, S.S.5
  • 10
    • 0032619434 scopus 로고    scopus 로고
    • Binary quantitative structure-activity relationship (QSAR) analysis of estrogen receptor ligands
    • Gao H, Williams C, Labute P, Bajorath J. Binary quantitative structure-activity relationship (QSAR) analysis of estrogen receptor ligands. J Chem Inf Comput Sci 1999;39:164-168.
    • (1999) J Chem Inf Comput Sci , vol.39 , pp. 164-168
    • Gao, H.1    Williams, C.2    Labute, P.3    Bajorath, J.4
  • 11
    • 0033952257 scopus 로고    scopus 로고
    • Extraction of pharmacophore information from high-throughput screens
    • Hopfinger AJ, Duca JS. Extraction of pharmacophore information from high-throughput screens. Curr Opin Biotech 2000;11:97-103.
    • (2000) Curr Opin Biotech , vol.11 , pp. 97-103
    • Hopfinger, A.J.1    Duca, J.S.2
  • 12
    • 0035345246 scopus 로고    scopus 로고
    • Retrospective analysis of an experimental high-throughput screening data set by recursive partitioning
    • van Rhee AM, Stocker J, Printzenhoff D, Creech C, Wagoner PK, Spear KL. Retrospective analysis of an experimental high-throughput screening data set by recursive partitioning. J Comb Chem 2001;3:267-277.
    • (2001) J Comb Chem , vol.3 , pp. 267-277
    • Van Rhee, A.M.1    Stocker, J.2    Printzenhoff, D.3    Creech, C.4    Wagoner, P.K.5    Spear, K.L.6
  • 13
    • 0035416113 scopus 로고    scopus 로고
    • Visual and computational analysis of structure-activity relationships in high-throughput screening data
    • Gedeck P, Willett P. Visual and computational analysis of structure-activity relationships in high-throughput screening data. Curr Opin Chem Biol 2001;5:389-395.
    • (2001) Curr Opin Chem Biol , vol.5 , pp. 389-395
    • Gedeck, P.1    Willett, P.2
  • 14
    • 0037019264 scopus 로고    scopus 로고
    • Data analysis of high-throughput screening results: Application of multidomain clustering to the NCI anti-HIV data set
    • Tamura SY, Bacha PA, Gruver HS, Nutt RF. Data analysis of high-throughput screening results: application of multidomain clustering to the NCI anti-HIV data set. J Med Chem 2002;45: 3082-3093.
    • (2002) J Med Chem , vol.45 , pp. 3082-3093
    • Tamura, S.Y.1    Bacha, P.A.2    Gruver, H.S.3    Nutt, R.F.4
  • 15
    • 0030756360 scopus 로고    scopus 로고
    • Reactive compounds and in vitro false positives in HTS
    • Rishton GM. Reactive compounds and in vitro false positives in HTS. Drug Discov Today 1997;2:382-384.
    • (1997) Drug Discov Today , vol.2 , pp. 382-384
    • Rishton, G.M.1
  • 17
    • 0034054237 scopus 로고    scopus 로고
    • High throughput fluorescence polarization: A homogenous alternative to radioligand binding for cell surface receptors
    • Allen M, Reeves J, Mellor G. High throughput fluorescence polarization: a homogenous alternative to radioligand binding for cell surface receptors. J Biomol Screen 2000;5:63-69.
    • (2000) J Biomol Screen , vol.5 , pp. 63-69
    • Allen, M.1    Reeves, J.2    Mellor, G.3
  • 19
    • 0035416126 scopus 로고    scopus 로고
    • High-throughput docking for lead generation
    • Abagyan R, Totrov M. High-throughput docking for lead generation. Curr Opin Chem Biol 2001;5:375-382.
    • (2001) Curr Opin Chem Biol , vol.5 , pp. 375-382
    • Abagyan, R.1    Totrov, M.2
  • 20
    • 0036606483 scopus 로고    scopus 로고
    • Principles of docking: An overview of search algorithms and a guide to scoring functions
    • Halperin I, Buyong M, Wolfson H, Nussinov R. Principles of docking: an overview of search algorithms and a guide to scoring functions. Proteins 2002;47:409-443.
    • (2002) Proteins , vol.47 , pp. 409-443
    • Halperin, I.1    Buyong, M.2    Wolfson, H.3    Nussinov, R.4
  • 21
    • 0030154893 scopus 로고    scopus 로고
    • Hammerhead: Fast, fully automated docking of flexible ligands to protein binding sites
    • Welch W, Ruppert J, Jain AN. Hammerhead: fast, fully automated docking of flexible ligands to protein binding sites. Chem Biol 1996;3:449-462.
    • (1996) Chem Biol , vol.3 , pp. 449-462
    • Welch, W.1    Ruppert, J.2    Jain, A.N.3
  • 22
    • 0033576680 scopus 로고    scopus 로고
    • Consensus scoring: A method for obtaining improved hit rates from docking databases of three-dimensional structures into proteins
    • Charifson PS, Corkery JJ, Murcko MA, Walters WP. 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
  • 23
    • 0032708785 scopus 로고    scopus 로고
    • Efficacy and selectivity in flexible database docking
    • Knegtel RM, Wagener M. Efficacy and selectivity in flexible database docking. Proteins 1999;37:334-345.
    • (1999) Proteins , vol.37 , pp. 334-345
    • Knegtel, R.M.1    Wagener, M.2
  • 24
    • 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
  • 25
    • 0035966871 scopus 로고    scopus 로고
    • Detailed analysis of scoring functions for virtual screening
    • Stahl M, Rarey M. Detailed analysis of scoring functions for virtual screening. J Med Chem 2001;44:1035-1042.
    • (2001) J Med Chem , vol.44 , pp. 1035-1042
    • Stahl, M.1    Rarey, M.2
  • 26
    • 0033566211 scopus 로고    scopus 로고
    • Evaluation of PMF scoring in docking weak ligands to the FK506 binding protein
    • Muegge I, Martin YC, Hajduk PJ, Fesik SW. Evaluation of PMF scoring in docking weak ligands to the FK506 binding protein. J Med Chem 1999;42:2498 -2503.
    • (1999) J Med Chem , vol.42 , pp. 2498-2503
    • Muegge, I.1    Martin, Y.C.2    Hajduk, P.J.3    Fesik, S.W.4
  • 27
    • 0032828061 scopus 로고    scopus 로고
    • Computational approaches to structure-based ligand design
    • Joseph-McCarthy D. Computational approaches to structure-based ligand design. Pharmacol Ther 1999;84:179-191.
    • (1999) Pharmacol Ther , vol.84 , pp. 179-191
    • Joseph-McCarthy, D.1
  • 28
    • 0036007208 scopus 로고    scopus 로고
    • Virtual screening and fast automated docking methods
    • Schneider G, Bohm HJ. Virtual screening and fast automated docking methods. Drug Discov Today 2002;7:64-70.
    • (2002) Drug Discov Today , vol.7 , pp. 64-70
    • Schneider, G.1    Bohm, H.J.2
  • 30
    • 0003102354 scopus 로고    scopus 로고
    • Similarity searching in files of three-dimensional chemical structures: Evaluation of the EVA descriptor and combination of rankings using data fusion
    • Ginn CMR, Turner DB, Willett P. Similarity searching in files of three-dimensional chemical structures: evaluation of the EVA descriptor and combination of rankings using data fusion. J Chem Inf Comput Sci 1997;37:23-27.
    • (1997) J Chem Inf Comput Sci , vol.37 , pp. 23-27
    • Ginn, C.M.R.1    Turner, D.B.2    Willett, P.3
  • 31
    • 0035312864 scopus 로고    scopus 로고
    • Statistical potentials and scoring functions applied to protein-ligand binding
    • Gohlke H, Klebe G. Statistical potentials and scoring functions applied to protein-ligand binding. Curr Opin Struct Biol 2001;11:231-235.
    • (2001) Curr Opin Struct Biol , vol.11 , pp. 231-235
    • Gohlke, H.1    Klebe, G.2
  • 32
    • 0035811458 scopus 로고    scopus 로고
    • A new concept for multidimensional selection of ligand conformations (MultiSelect) and multidimensional scoring (MultiScore) of protein-ligand binding affinities
    • Terp GE, Johansen BN, Christensen IT, Jorgensen FS. A new concept for multidimensional selection of ligand conformations (MultiSelect) and multidimensional scoring (MultiScore) of protein- ligand binding affinities. J Med Chem 2001;44:2333-2343.
    • (2001) J Med Chem , vol.44 , pp. 2333-2343
    • Terp, G.E.1    Johansen, B.N.2    Christensen, I.T.3    Jorgensen, F.S.4
  • 33
    • 0035438402 scopus 로고    scopus 로고
    • How does consensus scoring work for virtual library screening? An idealized computer experiment
    • Wang R, Wang S. How does consensus scoring work for virtual library screening? An idealized computer experiment. J Chem Inf Comput Sci 2001;41:1422-1426.
    • (2001) J Chem Inf Comput Sci , vol.41 , pp. 1422-1426
    • Wang, R.1    Wang, S.2
  • 35
    • 0036606204 scopus 로고    scopus 로고
    • ConsDock: A new program for the consensus analysis of protein-ligand interactions
    • Paul N, Rognan D. ConsDock: a new program for the consensus analysis of protein-ligand interactions. Proteins 2002;47:521-533.
    • (2002) Proteins , vol.47 , pp. 521-533
    • Paul, N.1    Rognan, D.2
  • 36
    • 0034581968 scopus 로고    scopus 로고
    • High-throughput and virtual screening: Core lead discovery technologies move towards integration
    • Good AC, Krystek SR, Mason JS. High-throughput and virtual screening: core lead discovery technologies move towards integration. Drug Discov Today 2000;5:61-69.
    • (2000) Drug Discov Today , vol.5 , pp. 61-69
    • Good, A.C.1    Krystek, S.R.2    Mason, J.S.3
  • 37
    • 0036010703 scopus 로고    scopus 로고
    • Methods for compound selection focused on hits and application in drug discovery
    • Stahura FL, Xue L, Godden JW, Bajorath J. Methods for compound selection focused on hits and application in drug discovery. J Mol Graph Model 2002;20:439-446.
    • (2002) J Mol Graph Model , vol.20 , pp. 439-446
    • Stahura, F.L.1    Xue, L.2    Godden, J.W.3    Bajorath, J.4
  • 38
    • 0035846123 scopus 로고    scopus 로고
    • From hit to lead. Combining two complementary methods for focused library design. Application to mu opiate ligands
    • Poulain R, Horvath D, Bonnet B, Eckhoff C, Chapelain B, Bodinier MC, Deprez B. From hit to lead. Combining two complementary methods for focused library design. Application to mu opiate ligands. J Med Chem 2001;44:3378-3390.
    • (2001) J Med Chem , vol.44 , pp. 3378-3390
    • Poulain, R.1    Horvath, D.2    Bonnet, B.3    Eckhoff, C.4    Chapelain, B.5    Bodinier, M.C.6    Deprez, B.7
  • 39
    • 0035342434 scopus 로고    scopus 로고
    • High throughput docking for library design and library prioritization
    • Diller DJ, Merz KM Jr. High throughput docking for library design and library prioritization. Proteins 2001;43:113-124.
    • (2001) Proteins , vol.43 , pp. 113-124
    • Diller, D.J.1    Merz, K.M.2
  • 41
    • 0028297844 scopus 로고
    • The observation of angiogenin and basic fibroblast growth factor gene expression in human colonic adenocarcinomas, gastric adenocarcinomas, and hepatocellular carcinomas
    • Li D, Bell J, Brown A, Berry CL. The observation of angiogenin and basic fibroblast growth factor gene expression in human colonic adenocarcinomas, gastric adenocarcinomas, and hepatocellular carcinomas. J Pathol 1994;172:171-175.
    • (1994) J Pathol , vol.172 , pp. 171-175
    • Li, D.1    Bell, J.2    Brown, A.3    Berry, C.L.4
  • 42
    • 0029901609 scopus 로고    scopus 로고
    • Increased angiogenin expression in pancreatic cancer is related to cancer aggressiveness
    • Shimoyama S, Gansauge F, Gansauge S, Negri G, Oohara T, Beger HG. Increased angiogenin expression in pancreatic cancer is related to cancer aggressiveness. Cancer Res 1996;56:2703-2706.
    • (1996) Cancer Res , vol.56 , pp. 2703-2706
    • Shimoyama, S.1    Gansauge, F.2    Gansauge, S.3    Negri, G.4    Oohara, T.5    Beger, H.G.6
  • 44
    • 0033565399 scopus 로고    scopus 로고
    • Increased angiogenin expression in the tumor tissue and serum of urothelial carcinoma patients is related to disease progression and recurrence
    • Miyake H, Hara I, Yamanaka K, Gohji K, Arakawa S, Kamidono S. Increased angiogenin expression in the tumor tissue and serum of urothelial carcinoma patients is related to disease progression and recurrence. Cancer 1999;86:316-324.
    • (1999) Cancer , vol.86 , pp. 316-324
    • Miyake, H.1    Hara, I.2    Yamanaka, K.3    Gohji, K.4    Arakawa, S.5    Kamidono, S.6
  • 45
    • 0033822949 scopus 로고    scopus 로고
    • Angiogenin expression in human colorectal cancer: The role of focal macrophage infiltration
    • Etoh T, Shibuta K, Barnard GF, Kitano S, Mori M. Angiogenin expression in human colorectal cancer: the role of focal macrophage infiltration. Clin Cancer Res 2000;6:3545-3551.
    • (2000) Clin Cancer Res , vol.6 , pp. 3545-3551
    • Etoh, T.1    Shibuta, K.2    Barnard, G.F.3    Kitano, S.4    Mori, M.5
  • 46
    • 0028086536 scopus 로고
    • A monoclonal antibody to human angiogenin suppresses tumor growth in athymic mice
    • Olson KA, French TC, Vallee BL, Fett JW. A monoclonal antibody to human angiogenin suppresses tumor growth in athymic mice. Cancer Res 1994;54:4576-4579.
    • (1994) Cancer Res , vol.54 , pp. 4576-4579
    • Olson, K.A.1    French, T.C.2    Vallee, B.L.3    Fett, J.W.4
  • 48
    • 0035185392 scopus 로고    scopus 로고
    • Prevention of human prostate tumor metastasis in athymic mice by antisense targeting of human angiogenin
    • Olson KA, Byers HR, Key ME, Fett JW. Prevention of human prostate tumor metastasis in athymic mice by antisense targeting of human angiogenin. Clin Cancer Res 2001;7:3598-3605.
    • (2001) Clin Cancer Res , vol.7 , pp. 3598-3605
    • Olson, K.A.1    Byers, H.R.2    Key, M.E.3    Fett, J.W.4
  • 50
    • 0028262928 scopus 로고
    • Crystal structure of human angiogenin reveals the structural basis for its functional divergence from ribonuclease
    • Acharya KR, Shapiro R, Allen SC, Riordan JF, Vallee BL. Crystal structure of human angiogenin reveals the structural basis for its functional divergence from ribonuclease. Proc Natl Acad Sci USA 1994;91:2915-2919.
    • (1994) Proc Natl Acad Sci USA , vol.91 , pp. 2915-2919
    • Acharya, K.R.1    Shapiro, R.2    Allen, S.C.3    Riordan, J.F.4    Vallee, B.L.5
  • 51
    • 0033593472 scopus 로고    scopus 로고
    • Refined crystal structures of native human angiogenin and two active site variants: Implications for the unique functional properties of an enzyme involved in neovascularisation during tumour growth
    • Leonidas DD, Shapiro R, Allen SC, Subbarao GV, Veluraja K, Acharya KR. Refined crystal structures of native human angiogenin and two active site variants: implications for the unique functional properties of an enzyme involved in neovascularisation during tumour growth. J Mol Biol 1999;285:1209-1233.
    • (1999) J Mol Biol , vol.285 , pp. 1209-1233
    • Leonidas, D.D.1    Shapiro, R.2    Allen, S.C.3    Subbarao, G.V.4    Veluraja, K.5    Acharya, K.R.6
  • 52
    • 0022497178 scopus 로고
    • Characteristic ribonucleolytic activity of human angiogenin
    • Shapiro R, Riordan JF, Vallee BL. Characteristic ribonucleolytic activity of human angiogenin. Biochemistry 1986;25:3527-3532.
    • (1986) Biochemistry , vol.25 , pp. 3527-3532
    • Shapiro, R.1    Riordan, J.F.2    Vallee, B.L.3
  • 53
    • 0024435026 scopus 로고
    • Site-directed mutagenesis of histidine-13 and histidine-114 of human angiogenin. Alanine derivatives inhibit angiogenin-induced angiogenesis
    • Shapiro R, Vallee BL. Site-directed mutagenesis of histidine-13 and histidine-114 of human angiogenin. Alanine derivatives inhibit angiogenin-induced angiogenesis. Biochemistry 1989;28:7401-7408.
    • (1989) Biochemistry , vol.28 , pp. 7401-7408
    • Shapiro, R.1    Vallee, B.L.2
  • 54
    • 0024522906 scopus 로고
    • Role of lysines in human angiogenin: Chemical modification and site-directed mutagenesis
    • Shapiro R, Fox EA, Riordan JF. Role of lysines in human angiogenin: chemical modification and site-directed mutagenesis. Biochemistry 1989;28:1726-1732.
    • (1989) Biochemistry , vol.28 , pp. 1726-1732
    • Shapiro, R.1    Fox, E.A.2    Riordan, J.F.3
  • 55
    • 0030052840 scopus 로고    scopus 로고
    • A combined kinetic and modeling study of the catalytic center subsites of human angiogenin
    • Russo N, Acharya KR, Vallee BL, Shapiro R. A combined kinetic and modeling study of the catalytic center subsites of human angiogenin. Proc Natl Acad Sci USA 1996;93:804-808.
    • (1996) Proc Natl Acad Sci USA , vol.93 , pp. 804-808
    • Russo, N.1    Acharya, K.R.2    Vallee, B.L.3    Shapiro, R.4
  • 56
    • 0034803941 scopus 로고    scopus 로고
    • Small molecule inhibitors of RNase A and related enzymes
    • Russo A, Acharya KR, Shapiro R. Small molecule inhibitors of RNase A and related enzymes. Methods Enzymol 2001;341:629-648.
    • (2001) Methods Enzymol , vol.341 , pp. 629-648
    • Russo, A.1    Acharya, K.R.2    Shapiro, R.3
  • 58
    • 0037162499 scopus 로고    scopus 로고
    • A small-molecule inhibitor of the ribonucleolytic activity of human angiogenin that possesses antitumor activity
    • Kao RYT, Jenkins JL, Olson KA, Key ME, Fett JW, Shapiro R. A small-molecule inhibitor of the ribonucleolytic activity of human angiogenin that possesses antitumor activity. Proc Natl Acad Sci USA 2002;99:10066-10071.
    • (2002) Proc Natl Acad Sci USA , vol.99 , pp. 10066-10071
    • Kao, R.Y.T.1    Jenkins, J.L.2    Olson, K.A.3    Key, M.E.4    Fett, J.W.5    Shapiro, R.6
  • 60
    • 0034913990 scopus 로고    scopus 로고
    • Binding of phosphate and pyrophosphate ions at the active site of human angiogenin as revealed by X-ray crystallography
    • Leonidas DD, Chavali GB, Jardine AM, Li S, Shapiro R, Acharya KR. Binding of phosphate and pyrophosphate ions at the active site of human angiogenin as revealed by X-ray crystallography. Protein Sci 2001;10:1669-1676.
    • (2001) Protein Sci , vol.10 , pp. 1669-1676
    • Leonidas, D.D.1    Chavali, G.B.2    Jardine, A.M.3    Li, S.4    Shapiro, R.5    Acharya, K.R.6
  • 61
    • 0031297617 scopus 로고    scopus 로고
    • Critical evaluation of the research docking program for the CASP2 challenge
    • Hart TN, Ness SR, Read RJ. Critical evaluation of the research docking program for the CASP2 challenge. Proteins 1997;Suppl:205-209.
    • (1997) Proteins , pp. 205-209
    • Hart, T.N.1    Ness, S.R.2    Read, R.J.3
  • 62
    • 0028454828 scopus 로고
    • The development of a simple empirical scoring function to estimate the binding constant for a protein-ligand complex of known three-dimensional structure
    • Bohm HJ. The development of a simple empirical scoring function to estimate the binding constant for a protein-ligand complex of known three-dimensional structure. J Comput Aid Mol Des 1994;8:243-256.
    • (1994) J Comput Aid Mol Des , vol.8 , pp. 243-256
    • Bohm, H.J.1
  • 63
    • 0031552362 scopus 로고    scopus 로고
    • Development and validation of a genetic algorithm for flexible docking
    • Jones G, Willett P, Glen RC, Leach AR, Taylor R. Development and validation of a genetic algorithm for flexible docking. J Mol Biol 1997;267:727-748.
    • (1997) J Mol Biol , vol.267 , pp. 727-748
    • Jones, G.1    Willett, P.2    Glen, R.C.3    Leach, A.R.4    Taylor, R.5
  • 64
    • 0002387939 scopus 로고    scopus 로고
    • Recent advances in the prediction of binding free energy
    • Charifson PS, editor. New York: Marcel Dekker, Inc.
    • Ajay, Murcko MA, Stouten PFW. Recent advances in the prediction of binding free energy. In: Charifson PS, editor. Practical application of computer-aided drug design. New York: Marcel Dekker, Inc.; 1997;355-410.
    • (1997) Practical Application of Computer-aided Drug Design , pp. 355-410
    • Ajay1    Murcko, M.A.2    Stouten, P.F.W.3
  • 65
    • 0032112137 scopus 로고    scopus 로고
    • Prediction of binding constants of protein ligands: A fast method for the prioritization of hits obtained from de novo design or 3D database search programs
    • Bohm HJ. Prediction of binding constants of protein ligands: a fast method for the prioritization of hits obtained from de novo design or 3D database search programs. J Comput Aid Mol Des 1998;12:309-323.
    • (1998) J Comput Aid Mol Des , vol.12 , pp. 309-323
    • Bohm, H.J.1
  • 66
    • 0002763063 scopus 로고    scopus 로고
    • Metric for analyzing hit lists and pharmacophores
    • Guner OF, editor. La Jolla: IUL Biotechnology Series
    • Guner OF, Henry DR. Metric for analyzing hit lists and pharmacophores. In: Guner OF, editor. Pharmacophore perception, development, and use in drug design. La Jolla: IUL Biotechnology Series; 2000. p 193-210.
    • (2000) Pharmacophore Perception, Development, and Use in Drug Design , pp. 193-210
    • Guner, O.F.1    Henry, D.R.2
  • 67
    • 0037061628 scopus 로고    scopus 로고
    • A common mechanism underlying promiscuous inhibitors from virtual and high-throughput screening
    • McGovern SL, Caselli E, Grigorieff N, Shoichet BK. A common mechanism underlying promiscuous inhibitors from virtual and high-throughput screening. J Med Chem 2002;45:1712-1722.
    • (2002) J Med Chem , vol.45 , pp. 1712-1722
    • McGovern, S.L.1    Caselli, E.2    Grigorieff, N.3    Shoichet, B.K.4
  • 68
    • 0031570739 scopus 로고    scopus 로고
    • A high-throughput STAT binding assay using fluorescence polarization
    • Wu P, Brasseur M, Schindler U. A high-throughput STAT binding assay using fluorescence polarization. Anal Biochem 1997;249:29-36.
    • (1997) Anal Biochem , vol.249 , pp. 29-36
    • Wu, P.1    Brasseur, M.2    Schindler, U.3
  • 69
    • 18844418158 scopus 로고    scopus 로고
    • Development of a CD28/CD86 (B7-2) binding assay for high throughput screening by homogenous time-resolved fluorescence
    • Mellor GW, Burden MN, Preaudat M, Joseph Y, Cooksley SB, Ellis JH, Banks MN. Development of a CD28/CD86 (B7-2) binding assay for high throughput screening by homogenous time-resolved fluorescence. J Biomol Screen 1998;3:91-99.
    • (1998) J Biomol Screen , vol.3 , pp. 91-99
    • Mellor, G.W.1    Burden, M.N.2    Preaudat, M.3    Joseph, Y.4    Cooksley, S.B.5    Ellis, J.H.6    Banks, M.N.7
  • 70
    • 0031181346 scopus 로고    scopus 로고
    • QXP powerful, rapid computer algorithms for structure-based drug design
    • McMartin C, Bohacek RS. QXP: powerful, rapid computer algorithms for structure-based drug design. J Comput Aid Mol Des 1997;11:333-344.
    • (1997) J Comput Aid Mol Des , vol.11 , pp. 333-344
    • McMartin, C.1    Bohacek, R.S.2
  • 71
    • 0034465217 scopus 로고    scopus 로고
    • A method for including protein flexibility in protein-ligand docking: Improving tools for database mining and virtual screening
    • Broughton HB. A method for including protein flexibility in protein-ligand docking: improving tools for database mining and virtual screening. J Mol Graph Model 2000;18:247-257.
    • (2000) J Mol Graph Model , vol.18 , pp. 247-257
    • Broughton, H.B.1
  • 72
    • 0035957528 scopus 로고    scopus 로고
    • FlexE: Efficient molecular docking considering protein structure variations
    • Claussen H, Buning C, Rarey M, Lengauer T. FlexE: efficient molecular docking considering protein structure variations. J Mol Biol 2001;308:377-395.
    • (2001) J Mol Biol , vol.308 , pp. 377-395
    • Claussen, H.1    Buning, C.2    Rarey, M.3    Lengauer, T.4
  • 73
    • 0032190489 scopus 로고    scopus 로고
    • Screening a peptidyl database for potential ligands to proteins with side-chain flexibility
    • Schnecke V, Swanson CA, Getzoff ED, Tainer JA, Kuhn LA. Screening a peptidyl database for potential ligands to proteins with side-chain flexibility. Proteins 1998;33:74-87.
    • (1998) Proteins , vol.33 , pp. 74-87
    • Schnecke, V.1    Swanson, C.A.2    Getzoff, E.D.3    Tainer, J.A.4    Kuhn, L.A.5
  • 74
    • 0036137713 scopus 로고    scopus 로고
    • Automated docking to multiple target structures: Incorporation of protein mobility and structural water heterogeneity in AutoDock
    • Osterberg F, Morris GM, Sanner MF, Olson AJ, Goodsell DS. Automated docking to multiple target structures: incorporation of protein mobility and structural water heterogeneity in AutoDock. Proteins 2002;46:34-40.
    • (2002) Proteins , vol.46 , pp. 34-40
    • Osterberg, F.1    Morris, G.M.2    Sanner, M.F.3    Olson, A.J.4    Goodsell, D.S.5
  • 79
    • 0036051992 scopus 로고    scopus 로고
    • High-throughput crystallography for lead discovery in drug design
    • Blundell TL, Jhoit H, Abell C. High-throughput crystallography for lead discovery in drug design. Nat Rev Drug Discov 2002;1.
    • (2002) Nat Rev Drug Discov , pp. 1
    • Blundell, T.L.1    Jhoit, H.2    Abell, C.3


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.