메뉴 건너뛰기




Volumn 3, Issue 6, 2011, Pages 751-766

Recent trends and observations in the design of high-quality screening collections

Author keywords

[No Author keywords available]

Indexed keywords

PASIREOTIDE; POLYPEPTIDE ANTIBIOTIC AGENT; THIOMURACIN A; UNCLASSIFIED DRUG;

EID: 79955965972     PISSN: 17568919     EISSN: 17568927     Source Type: Journal    
DOI: 10.4155/fmc.11.15     Document Type: Review
Times cited : (55)

References (167)
  • 2
    • 33645887230 scopus 로고    scopus 로고
    • Critical review of the role of HTS in drug discovery
    • Macarron R. Critical review of the role of HTS in drug discovery. Drug Discov. Today 11(7-8), 277-279 (2006).
    • (2006) Drug Discov. Today , vol.11 , Issue.7-8 , pp. 277-279
    • Macarron, R.1
  • 4
    • 77952583878 scopus 로고    scopus 로고
    • Enhancements of screening collections to address areas of unmet medical need: An industry perspective
    • Drewry DH, Macarron R. Enhancements of screening collections to address areas of unmet medical need: an industry perspective. Curr. Opin. Chem. Biol. 14(3), 289-298 (2010).
    • (2010) Curr. Opin. Chem. Biol. , vol.14 , Issue.3 , pp. 289-298
    • Drewry, D.H.1    Macarron, R.2
  • 5
    • 0032401982 scopus 로고    scopus 로고
    • High-throughput screening of historic collections: Observations on file size, biological targets, and file diversity
    • DOI 10.1002/(SICI)1097-0290(199824)61:1<61::AID-BIT11>3.0.CO;2-C
    • Spencer RW. High-throughput screening of historic collections: observations on file size, biological targets, and file diversity. Biotechnol. Bioeng. 61(1), 61-67 (1998). (Pubitemid 28561945)
    • (1998) Biotechnology and Bioengineering , vol.61 , Issue.1 , pp. 61-67
    • Spencer, R.W.1
  • 6
    • 70450199467 scopus 로고    scopus 로고
    • Chemogenomic strategies to expand the bioactive chemical space
    • Jacoby E, Mozzarelli A. Chemogenomic strategies to expand the bioactive chemical space. Curr. Med. Chem. 16(33), 4374-4381 (2009).
    • (2009) Curr. Med. Chem. , vol.16 , Issue.33 , pp. 4374-4381
    • Jacoby, E.1    Mozzarelli, A.2
  • 7
    • 67349190954 scopus 로고    scopus 로고
    • The chemist as astronaut: Searching for biologically useful space in the chemical universe
    • Triggle DJ. The chemist as astronaut: searching for biologically useful space in the chemical universe. Biochem. Pharmacol. 78(3), 217-223 (2009).
    • (2009) Biochem. Pharmacol. , vol.78 , Issue.3 , pp. 217-223
    • Triggle, D.J.1
  • 8
    • 0030039619 scopus 로고    scopus 로고
    • The art and practice of structure-based drug design: A molecular modeling perspective
    • DOI 10.1002/(SICI)1098-1128(199601)16:1<3::AID-MED1>3.0.CO;2-6
    • Bohacek RS, McMartin C, Guida WC. The art and practice of structure-based drug design: a molecular modeling perspective. Med. Res. Rev. 16(1), 3-50 (1996). (Pubitemid 26037075)
    • (1996) Medicinal Research Reviews , vol.16 , Issue.1 , pp. 3-50
    • Bohacek, R.S.1    McMartin, C.2    Guida, W.C.3
  • 10
    • 16244388286 scopus 로고    scopus 로고
    • Virtual exploration of the small-molecule chemical universe below 160 daltons
    • DOI 10.1002/anie.200462457
    • Fink T, Bruggesser H, Reymond JL. Virtual exploration of the small-molecule chemical universe below 160 Daltons. Angew. Chem., Int. Ed. 44(10), 1504-1508 (2005). (Pubitemid 40460043)
    • (2005) Angewandte Chemie - International Edition , vol.44 , Issue.10 , pp. 1504-1508
    • Fink, T.1    Bruggesser, H.2    Reymond, J.-L.3
  • 11
    • 67649619336 scopus 로고    scopus 로고
    • 970 million drug-like small molecules for virtual screening in the chemical universe database GDB-13
    • Blum LC, Reymond J-L. 970 million drug-like small molecules for virtual screening in the chemical universe database GDB-13. J. Am. Chem. Soc. 131(25), 8732-8733 (2009).
    • (2009) J. Am. Chem. Soc. , vol.131 , Issue.25 , pp. 8732-8733
    • Blum, L.C.1    Reymond, J.-L.2
  • 13
    • 33746740077 scopus 로고    scopus 로고
    • Quest for the rings. In silico exploration of ring universe to identify novel bioactive heteroaromatic scaffolds
    • DOI 10.1021/jm060217p
    • Ertl P, Jelfs S, Mhlbacher J, Schuffenhauer A, Selzer P. Quest for the rings. In silico exploration of ring universe to identify novel bioactive heteroaromatic scaffolds. J. Med. Chem. 49(15), 4568-4573 (2006). (Pubitemid 44162682)
    • (2006) Journal of Medicinal Chemistry , vol.49 , Issue.15 , pp. 4568-4573
    • Ertl, P.1    Jelfs, S.2    Muhlbacher, J.3    Schuffenhauer, A.4    Selzer, P.5
  • 15
    • 0035289779 scopus 로고    scopus 로고
    • Experimental and computational approaches to estimate solubility and permeability in drug discovery and development settings
    • DOI 10.1016/S0169-409X(00)00129-0, PII S0169409X00001290
    • Lipinski C. Experimental and computational approaches to estimate solubility and permeability in drug discovery and development settings. Adv. Drug Delivery Rev. 46(1-3), 3-26 (2001). (Pubitemid 33653411)
    • (2000) Advanced Drug Delivery Reviews , vol.46 , Issue.1-3 , pp. 3-26
    • Lipinski, C.A.1    Lombardo, F.2    Dominy, B.W.3    Feeney, P.J.4
  • 16
    • 0035438391 scopus 로고    scopus 로고
    • Is there a difference between leads and drugs a historical perspective
    • Oprea TI, Davis AM, Teague SJ, Leeson PD. Is there a difference between leads and drugs? A historical perspective. J. Chem. Inf. Model. 41(5), 1308-1315 (2001).
    • (2001) J. Chem. Inf. Model. , vol.41 , Issue.5 , pp. 1308-1315
    • Oprea, T.I.1    Davis, A.M.2    Teague, S.J.3    Leeson, P.D.4
  • 17
    • 0034687231 scopus 로고    scopus 로고
    • Prediction of drug absorption using multivariate statistics
    • Egan WJ, Merz KM, Baldwin JJ. Prediction of drug absorption using multivariate statistics. J. Med. Chem. 43(21), 3867-3877 (2000).
    • (2000) J. Med. Chem. , vol.43 , Issue.21 , pp. 3867-3877
    • Egan, W.J.1    Merz, K.M.2    Baldwin, J.J.3
  • 18
    • 18244370266 scopus 로고    scopus 로고
    • A bioavailability score
    • DOI 10.1021/jm0492002
    • Martin YC. A bioavailability score. J. Med. Chem. 48(9), 3164-3170 (2005). (Pubitemid 40628036)
    • (2005) Journal of Medicinal Chemistry , vol.48 , Issue.9 , pp. 3164-3170
    • Martin, Y.C.1
  • 19
    • 35748934487 scopus 로고    scopus 로고
    • The influence of drug-like concepts on decision-making in medicinal chemistry
    • DOI 10.1038/nrd2445, PII NRD2445
    • Leeson PD, Springthorpe B. The influence of drug-like concepts on decision-making in medicinal chemistry. Nat. Rev. Drug Discovery 6(11), 881-890 (2007). (Pubitemid 350042396)
    • (2007) Nature Reviews Drug Discovery , vol.6 , Issue.11 , pp. 881-890
    • Leeson, P.D.1    Springthorpe, B.2
  • 20
    • 77749315417 scopus 로고    scopus 로고
    • Lipophilicity in drug discovery
    • Waring MJ. Lipophilicity in drug discovery. Expert Opin. Drug Discov. 5(3), 235-248 (2010).
    • (2010) Expert Opin. Drug Discov , vol.5 , Issue.3 , pp. 235-248
    • Waring, M.J.1
  • 22
    • 10044253102 scopus 로고    scopus 로고
    • Compound library development guided by protein structure similarity clustering and natural product structure
    • USA
    • Koch MA, Wittenberg LO, Basu S et al. Compound library development guided by protein structure similarity clustering and natural product structure. Proc. Natl Acad. Sci. USA 101(48), 16721-16726 (2005).
    • (2005) Proc. Natl Acad. Sci. , vol.101 , Issue.48 , pp. 16721-16726
    • Koch, M.A.1    Wittenberg, L.O.2    Basu, S.3
  • 24
    • 77952836391 scopus 로고    scopus 로고
    • Principles implementation and application of biology-oriented syn thesis BIOS
    • Wilk W, Zimmermann TJ, Kaiser M, Waldmann H. Principles, implementation, and application of biology-oriented synthesis (BIOS).Biol. Chem. 391(5), 491-497 (2010).
    • (2010) Biol. Chem. , vol.391 , Issue.5 , pp. 491-497
    • Wilk, W.1    Zimmermann, T.J.2    Kaiser, M.3    Waldmann, H.4
  • 25
    • 77952541156 scopus 로고    scopus 로고
    • Small-molecule inhibition of APT1 affects Ras localization and signaling
    • Dekker FJ, Rocks O, Vartak N et al. Small-molecule inhibition of APT1 affects Ras localization and signaling. Nat. Chem. Biol. 6(6), 449-456 (2010).
    • (2010) Nat. Chem. Biol. , vol.6 , Issue.6 , pp. 449-456
    • Dekker, F.J.1    Rocks, O.2    Vartak, N.3
  • 26
    • 77956042533 scopus 로고    scopus 로고
    • Highly enantioselective synthesis and cellular evaluation of spirooxindoles inspired by natural products
    • Antonchick AP, Gerding-Reimers C, Catarinella M et al. Highly enantioselective synthesis and cellular evaluation of spirooxindoles inspired by natural products. Nat. Chem. 2(9), 735-740 (2010).
    • (2010) Nat. Chem. , vol.2 , Issue.9 , pp. 735-740
    • Antonchick, A.P.1    Gerding-Reimers, C.2    Catarinella, M.3
  • 27
    • 39449121965 scopus 로고    scopus 로고
    • Natural product-likeness score and its application for prioritization of compound libraries
    • DOI 10.1021/ci700286x
    • Ertl P, Roggo S, Schuffenhauer A. Natural product-likeness score and its application for prioritization of compound libraries. J. Chem. Inf. Model. 48(1), 68-74 (2008). (Pubitemid 351271051)
    • (2008) Journal of Chemical Information and Modeling , vol.48 , Issue.1 , pp. 68-74
    • Ertl, P.1    Roggo, S.2    Schuffenhauer, A.3
  • 28
    • 33745333814 scopus 로고    scopus 로고
    • Can 'bacterial-metabolite-likeness' model improve odds of 'in silico' antibiotic discovery?
    • DOI 10.1021/ci050480j
    • Cherkasov A. Can 'bacterial-metabolite-likeness' model improve odds of 'in silico' antibiotic discovery? J. Chem. Inf. Model. 46(3), 1214-1222 (2006). (Pubitemid 43999165)
    • (2006) Journal of Chemical Information and Modeling , vol.46 , Issue.3 , pp. 1214-1222
    • Cherkasov, A.1
  • 29
    • 34247345395 scopus 로고    scopus 로고
    • Comparing the chemical spaces of metabolites and available chemicals: Models of metabolite-likeness
    • DOI 10.1007/s11030-006-9054-0
    • Gupta S, Aires-De-Sousa J. Comparing the chemical spaces of metabolites and available chemicals: models of metabolite-likeness. Mol. Diversity. 11(1), 23-36 (2007). (Pubitemid 46639419)
    • (2007) Molecular Diversity , vol.11 , Issue.1 , pp. 23-36
    • Gupta, S.1    Aires-de-Sousa, J.2
  • 30
    • 58149128997 scopus 로고    scopus 로고
    • Metabolite-likeness as a criterion in the design and selection of pharmaceutical drug libraries
    • Dobson PD, Patel Y, Kell DB. 'Metabolite-likeness' as a criterion in the design and selection of pharmaceutical drug libraries. Drug Discov. Today. 14(1-2), 31-40 (2009).
    • (2009) Drug Discov. Today , vol.14 , Issue.1-2 , pp. 31-40
    • Dobson, P.D.1    Patel, Y.2    Kell, D.B.3
  • 31
    • 70350409235 scopus 로고    scopus 로고
    • The impact of aromatic ring count on compound developability - are too many aromatic rings a liability in drug design
    • Ritchie TJ, Macdonald SJF. The impact of aromatic ring count on compound developability - are too many aromatic rings a liability in drug design? Drug Discov. Today. 14(21-22), 1011-1020 (2009).
    • (2009) Drug Discov. Today. , vol.14 , Issue.21-22 , pp. 1011-1020
    • Ritchie, T.J.1    Macdonald, S.J.F.2
  • 32
    • 71049126548 scopus 로고    scopus 로고
    • Escape from flatland: Increasing saturation as an approach to improving clinical success
    • Lovering F, Bikker J, Humblet C. Escape from flatland: increasing saturation as an approach to improving clinical success. J. Med. Chem. 52(21), 6752-6756 (2009).
    • (2009) J. Med. Chem. , vol.52 , Issue.21 , pp. 6752-6756
    • Lovering, F.1    Bikker, J.2    Humblet, C.3
  • 33
    • 78149236457 scopus 로고    scopus 로고
    • Investigation of the relationship between topology and selectivity for drug-like molecules
    • Yang Y, Chen H, Nilsson I, Muresan S, Engkvist O. Investigation of the relationship between topology and selectivity for drug-like molecules. J. Med. Chem. 53(21), 7709-7714 (2010).
    • (2010) J. Med. Chem. , vol.53 , Issue.21 , pp. 7709-7714
    • Yang, Y.1    Chen, H.2    Nilsson, I.3    Muresan, S.4    Engkvist, O.5
  • 35
    • 77952545106 scopus 로고    scopus 로고
    • Apparent activity in high-throughput screening: Origins of compound-dependent assay interference
    • Thorne N, Auld DS, Inglese J. Apparent activity in high-throughput screening: origins of compound-dependent assay interference. Curr. Opin. Chem. Biol. 14(3), 315-324 (2010).
    • (2010) Curr. Opin. Chem. Biol. , vol.14 , Issue.3 , pp. 315-324
    • Thorne, N.1    Auld, D.S.2    Inglese, J.3
  • 37
    • 0141923641 scopus 로고    scopus 로고
    • Identification and prediction of promiscuous aggregating inhibitors among known drugs
    • DOI 10.1021/jm030191r
    • Seidler J, McGovern SL, Doman TN, Shoichet BK. Identification and prediction of promiscuous aggregating inhibitors among known drugs. J. Med. Chem. 46(21), 4477-4486 (2003). (Pubitemid 37238749)
    • (2003) Journal of Medicinal Chemistry , vol.46 , Issue.21 , pp. 4477-4486
    • Seidler, J.1    McGovern, S.L.2    Doman, T.N.3    Shoichet, B.K.4
  • 38
    • 77950571108 scopus 로고    scopus 로고
    • New substructure filters for removal of pan assay interference compounds PAINS from screening libraries and for their exclusion in bioassays
    • Baell JB, Holloway GA. New substructure filters for removal of pan assay interference compounds (PAINS) from screening libraries and for their exclusion in bioassays. J. Med. Chem. 53(7), 2719-2740 (2010).
    • (2010) J. Med. Chem. , vol.53 , Issue.7 , pp. 2719-2740
    • Baell, J.B.1    Holloway, G.A.2
  • 39
    • 77958044565 scopus 로고    scopus 로고
    • Observations on screening-based research and some concerning trends in the literature
    • Baell JB. Observations on screening-based research and some concerning trends in the literature. Future Med. Chem. 2(19), 1529-1546 (2010).
    • (2010) Future Med. Chem. , vol.2 , Issue.19 , pp. 1529-1546
    • Baell, J.B.1
  • 40
    • 12844283957 scopus 로고    scopus 로고
    • High-throughput drug discovery: What can we expect from HTS?
    • DOI 10.1016/S1359-6446(04)03275-1, PII S1359644604032751
    • Gribbon P, Sewing A. High-throughput drug discovery: what can we expect from HTS? Drug Discov. Today 10(1), 17-22 (2005). (Pubitemid 40164815)
    • (2005) Drug Discovery Today , vol.10 , Issue.1 , pp. 17-22
    • Gribbon, P.1    Andreas, S.2
  • 42
    • 33646237094 scopus 로고    scopus 로고
    • Relationships between molecular complexity biological activity and structural diversity
    • Schuffenhauer A, Brown N, Selzer P, Ertl P, Jacoby E. Relationships between molecular complexity, biological activity, and structural diversity. J. Chem. Inf. Model. 46(2), 525-535, 2006.
    • (2006) J. Chem. Inf. Model. , vol.46 , Issue.2 , pp. 525-535
    • Schuffenhauer, A.1    Brown, N.2    Selzer, P.3    Ertl, P.4    Jacoby, E.5
  • 43
    • 0025863682 scopus 로고
    • Computer prediction of possible toxic action from chemical structure the DEREK system
    • Sanderson DM, Earnshaw CG. Computer prediction of possible toxic action from chemical structure; the DEREK system. Hum. Exp. Toxicol. 10(4), 261-273 (1991).
    • (1991) Hum. Exp. Toxicol. , vol.10 , Issue.4 , pp. 261-273
    • Sanderson, D.M.1    Earnshaw, C.G.2
  • 45
    • 77957682613 scopus 로고    scopus 로고
    • Ligand efficiency indices for an effective mapping of chemico-biological space: The concept of an atlas-like representation
    • Abad-Zapatero C, Perišić O, Wass J et al. Ligand efficiency indices for an effective mapping of chemico-biological space: the concept of an atlas-like representation. Drug Discov. Today 15(19-20), 804-811 (2010).
    • (2010) Drug Discov. Today , vol.15 , Issue.19-20 , pp. 804-811
    • Abad-Zapatero, C.1    Perišić, O.2    Wass, J.3
  • 47
    • 36549033318 scopus 로고    scopus 로고
    • Integration of fragment screening and library design
    • DOI 10.1016/j.drudis.2007.08.005, PII S1359644607003108
    • Siegal G, Ab E, Schultz J. Integration of fragment screening and library design. Drug Discov. Today 12(23-24), 1032-1039 (2007). (Pubitemid 350180558)
    • (2007) Drug Discovery Today , vol.12 , Issue.23-24 , pp. 1032-1039
    • Siegal, G.1    Ab, E.2    Schultz, J.3
  • 48
    • 67650999672 scopus 로고    scopus 로고
    • Lessons for fragment library design: Analysis of output from multiple screening campaigns
    • Chen IJ, Hubbard RE. Lessons for fragment library design: analysis of output from multiple screening campaigns. J. Comput. Aided Mol. Des. 23, 603-629 (2009).
    • (2009) J. Comput. Aided Mol. Des. , vol.23 , pp. 603-629
    • Chen, I.J.1    Hubbard, R.E.2
  • 50
    • 77955982439 scopus 로고    scopus 로고
    • Structural biology in fragment-based drug design
    • Murray CW, Blundell TL. Structural biology in fragment-based drug design. Curr. Opin. Struct. Biol. 20(4), 497-507 (2010).
    • (2010) Curr. Opin. Struct. Biol. , vol.20 , Issue.4 , pp. 497-507
    • Murray, C.W.1    Blundell, T.L.2
  • 51
    • 33847381100 scopus 로고    scopus 로고
    • A decade of fragment-based drug design: Strategic advances and lessons learned
    • DOI 10.1038/nrd2220, PII NRD2220
    • Hajduk PJ, Greer J. A decade of fragment-based drug design: strategic advances and lessons learned. Nat. Rev. Drug Discov. 6(3), 211-219 (2007). (Pubitemid 46344625)
    • (2007) Nature Reviews Drug Discovery , vol.6 , Issue.3 , pp. 211-219
    • Hajduk, P.J.1    Greer, J.2
  • 52
    • 67649341990 scopus 로고    scopus 로고
    • From fragment to clinical candidate - a historical perspective
    • Chessari G, Woodhead AJ. From fragment to clinical candidate - a historical perspective. Drug Discov. Today 14(13-14), 668-675 (2009).
    • (2009) Drug Discov. Today , vol.14 , Issue.13-14 , pp. 668-675
    • Chessari, G.1    Woodhead, A.J.2
  • 53
    • 70349425790 scopus 로고    scopus 로고
    • Recent progress in fragment-based lead discovery
    • Schulz MN, Hubbard RE. Recent progress in fragment-based lead discovery. Curr. Opin. Pharmacol. 9(5), 615-621 (2009).
    • (2009) Curr. Opin. Pharmacol. , vol.9 , Issue.5 , pp. 615-621
    • Schulz, M.N.1    Hubbard, R.E.2
  • 54
    • 36248997755 scopus 로고    scopus 로고
    • Fragment-based drug discovery: What has it achieved so far?
    • DOI 10.2174/156802607782341082
    • Alex AA, Flocco MM. Fragment-based drug discovery: what has it achieved so far? Curr. Top. Med. Chem. 7(16), 1544-1567 (2007). (Pubitemid 350131014)
    • (2007) Current Topics in Medicinal Chemistry , vol.7 , Issue.16 , pp. 1544-1567
    • Alex, A.A.1    Flocco, M.M.2
  • 56
    • 77955927300 scopus 로고    scopus 로고
    • Allosteric non-bisphosphonate FPPS inhibitors identified by fragment-based discovery
    • Jahnke W, Rondeau JM, Cotesta S et al. Allosteric non-bisphosphonate FPPS inhibitors identified by fragment-based discovery. Nat. Chem. Biol. 6(9), 660-666 (2010).
    • (2010) Nat. Chem. Biol. , vol.6 , Issue.9 , pp. 660-666
    • Jahnke, W.1    Rondeau, J.M.2    Cotesta, S.3
  • 57
    • 0026647914 scopus 로고
    • Encoded combinatorial chemistry
    • USA
    • Brenner S, Lerner RA. Encoded combinatorial chemistry. Proc. Natl Acad. Sci. USA 89(12), 5381-5383 (1992).
    • (1992) Proc. Natl Acad. Sci. , vol.89 , Issue.12 , pp. 5381-5383
    • Brenner, S.1    Lerner, R.A.2
  • 58
    • 77952543008 scopus 로고    scopus 로고
    • Selecting chemicals: The emerging utility of DNA-encoded libraries
    • Clark MA. Selecting chemicals: the emerging utility of DNA-encoded libraries. Curr. Opin. Chem. Biol. 14(3), 396-403 (2010).
    • (2010) Curr. Opin. Chem. Biol. , vol.14 , Issue.3 , pp. 396-403
    • Clark, M.A.1
  • 59
    • 77956634575 scopus 로고    scopus 로고
    • Drug discovery with DNA-encoded chemical libraries
    • Buller F, Mannocci L, Scheuermann J, Neri D. Drug discovery with DNA-encoded chemical libraries. Bioconjug. Chem. 21(9), 1571-1580 (2010).
    • (2010) Bioconjug. Chem. , vol.21 , Issue.9 , pp. 1571-1580
    • Buller, F.1    Mannocci, L.2    Scheuermann, J.3    Neri, D.4
  • 60
    • 0034678033 scopus 로고    scopus 로고
    • Target-oriented and diversity-oriented organic synthesis in drug discovery
    • DOI 10.1126/science.287.5460.1964
    • Schreiber SL. Target-oriented and diversity-oriented organic synthesis in drug discovery. Science 287(5460), 1964-1969 (2000). (Pubitemid 30158663)
    • (2000) Science , vol.287 , Issue.5460 , pp. 1964-1969
    • Schreiber, S.L.1
  • 61
    • 42249095476 scopus 로고    scopus 로고
    • Anti-MRSA agent discovery using diversity-oriented synthesis
    • Thomas GL, Spandl RJ, Glansdorp FG, et al. Anti-MRSA agent discovery using diversity-oriented synthesis. Angew. Chem. Int. Ed. Engl. 47(15), 2808-2812, (2008).
    • (2008) Angew. Chem. Int. Ed. Engl. , vol.47 , Issue.15 , pp. 2808-2812
    • Thomas, G.L.1    Spandl, R.J.2    Glansdorp, F.G.3
  • 62
    • 65349177763 scopus 로고    scopus 로고
    • The discovery of antibacterial agents using diversity-oriented synthesis
    • Galloway WR, Bender A, Welch M, Spring DR. The discovery of antibacterial agents using diversity-oriented synthesis. Chem. Commun. (Camb.) 18, 2446-2462 (2009).
    • (2009) Chem. Commun. Camb. , vol.18 , pp. 2446-2462
    • Galloway, W.R.1    Bender, A.2    Welch, M.3    Spring, D.R.4
  • 63
    • 84880296641 scopus 로고    scopus 로고
    • Diversity-oriented synthesis as a tool for the discovery of novel biologically active small molecules
    • Galloway WR, Isidro-Llobet A, Spring DR. Diversity-oriented synthesis as a tool for the discovery of novel biologically active small molecules. Nat. Commun. 1(6), (2010).
    • (2010) Nat. Commun. , vol.1 , Issue.6
    • Galloway, W.R.1    Isidro-Llobet, A.2    Spring, D.R.3
  • 64
    • 72249088386 scopus 로고    scopus 로고
    • Identification of lead compounds as antagonists of protein Bcl-xL with a diversity-oriented multidisciplinary approach
    • Di Micco S, Vitale R, Pellecchia M, et al. Identification of lead compounds as antagonists of protein Bcl-xL with a diversity-oriented multidisciplinary approach. J. Med. Chem.52(23), 7856-7867 (2009).
    • (2009) J. Med. Chem. , vol.52 , Issue.23 , pp. 7856-7867
    • Di Micco, S.1    Vitale, R.2    Pellecchia, M.3
  • 66
    • 46449115901 scopus 로고    scopus 로고
    • The exploration of macrocycles for drug discovery - An underexploited structural class
    • DOI 10.1038/nrd2590, PII NRD2590
    • Driggers EM, Hale SP, Lee J, Terrett NK. The exploration of macrocycles for drug discovery - an underexploited structural class. Nat. Rev. Drug Discov. 7(7), 608-624 (2008). (Pubitemid 351927725)
    • (2008) Nature Reviews Drug Discovery , vol.7 , Issue.7 , pp. 608-624
    • Driggers, E.M.1    Hale, S.P.2    Lee, J.3    Terrett, N.K.4
  • 67
    • 77955607298 scopus 로고    scopus 로고
    • Macrocycles in medicinal chemistry and drug discovery
    • Oyelere AK. Macrocycles in medicinal chemistry and drug discovery. Curr. Top. Med. Chem. 10(14), 1359-1360 (2010).
    • (2010) Curr. Top. Med. Chem. , vol.10 , Issue.14 , pp. 1359-1360
    • Oyelere, A.K.1
  • 68
    • 61949116417 scopus 로고    scopus 로고
    • Recent progress in the discovery of macrocyclic compounds as potential anti-infective therapeutics
    • Obrecht D, Robinson JA, Bernardini F et al. Recent progress in the discovery of macrocyclic compounds as potential anti-infective therapeutics. Curr. Med. Chem. 16(1), 42-65 (2009).
    • (2009) Curr. Med. Chem. , vol.16 , Issue.1 , pp. 42-65
    • Obrecht, D.1    Robinson, J.A.2    Bernardini, F.3
  • 69
    • 69949191291 scopus 로고    scopus 로고
    • Ribosomally synthesized thiopeptide antibiotics targeting elongation factor Tu
    • Morris RP, Leeds JA, Naegeli HU et al. Ribosomally synthesized thiopeptide antibiotics targeting elongation factor Tu. J. Am. Chem. Soc. 131(16), 5946-5955 (2009).
    • (2009) J. Am. Chem. Soc. , vol.131 , Issue.16 , pp. 5946-5955
    • Morris, R.P.1    Leeds, J.A.2    Naegeli, H.U.3
  • 71
    • 77954484928 scopus 로고    scopus 로고
    • Pasireotide SOM230 demonstrates efficacy and safety in patients with acromegaly: A randomized multicenter phase II trial
    • Pasireotide Acromegaly Study Group
    • Petersenn S, Schopohl J, Barkan A et al. Pasireotide Acromegaly Study Group. Pasireotide (SOM230) demonstrates efficacy and safety in patients with acromegaly: a randomized, multicenter, Phase II trial. J. Clin. Endocrinol. Metab. 95(6), 2781-2789 (2010).
    • (2010) J. Clin. Endocrinol. Metab. , vol.95 , Issue.6 , pp. 2781-2789
    • Petersenn, S.1    Schopohl, J.2    Barkan, A.3
  • 72
    • 58149383820 scopus 로고    scopus 로고
    • Treatment of pituitary dependent cushings disease with the multi-receptor ligand somatostatin analog pasireotide SOM230: A multicenter phase II trial
    • Boscaro M, Ludlam WH, Atkinson B et al. Treatment of pituitary dependent Cushing's disease with the multi-receptor ligand somatostatin analog pasireotide (SOM230): A multicenter, Phase II trial. J. Clin. Endocrinol. Metab. 94(1), 115-122 (2009).
    • (2009) J. Clin. Endocrinol. Metab. , vol.94 , Issue.1 , pp. 115-122
    • Boscaro, M.1    Ludlam, W.H.2    Atkinson, B.3
  • 73
    • 77949408219 scopus 로고    scopus 로고
    • Preparation, characterization and in silico modeling of biodegradable nanoparticles containing cyclosporine a and coenzyme Q10
    • Ankola DD, Durbin EW, Buxton GA, Schäfer J, Bakowsky U, Kumar MN. Preparation, characterization and in silico modeling of biodegradable nanoparticles containing cyclosporine A and coenzyme Q10. Nanotechnology 21(6), 065104 (2010).
    • (2010) Nanotechnology , vol.21 , Issue.6 , pp. 065104
    • Ankola, D.D.1    Durbin, E.W.2    Buxton, G.A.3    Schäfer, J.4    Bakowsky, U.5    Kumar, M.N.6
  • 74
    • 67649764422 scopus 로고    scopus 로고
    • Solid lipid nanoparticles as insulin inhalation carriers for enhanced pulmonary delivery
    • Bi R, Shao W, Wang Q, Zhang N. Solid lipid nanoparticles as insulin inhalation carriers for enhanced pulmonary delivery. J. Biomed. Nanotechnol. 5(1), 84-92 (2009).
    • (2009) J. Biomed. Nanotechnol. , vol.5 , Issue.1 , pp. 84-92
    • Bi, R.1    Shao, W.2    Wang, Q.3    Zhang, N.4
  • 79
    • 0026323860 scopus 로고
    • The crystal structures of recombinant glycosylated human renin alone and in complex with a transition state analog inhibitor
    • Rahuel J, Priestle JP, Grtter MG. The crystal structures of recombinant glycosylated human renin alone and in complex with a transition state analog inhibitor. J. Struct. Biol. 107(3), 227-236 (1991).
    • (1991) J. Struct. Biol. , vol.107 , Issue.3 , pp. 227-236
    • Rahuel, J.1    Priestle, J.P.2    Grtter, M.G.3
  • 81
    • 33746301158 scopus 로고    scopus 로고
    • Unexpected novel binding mode of pyrrolidine-based aspartyl protease inhibitors: Design, synthesis and crystal structure in complex with HIV protease
    • DOI 10.1002/cmdc.200500008
    • Specker E, Bottcher J, Brass S, et al. Unexpected novel binding mode of pyrrolidine-based aspartyl protease inhibitors: design, synthesis and crystal structure in complex with HIV protease. ChemMedChem. 1(1), 106-117 (2006). (Pubitemid 44104983)
    • (2006) ChemMedChem , vol.1 , Issue.1 , pp. 106-117
    • Specker, E.1    Bottcher, J.2    Brass, S.3    Heine, A.4    Lilie, H.5    Schoop, A.6    Muller, G.7    Griebenow, N.8    Klebe, G.9
  • 82
    • 67650506936 scopus 로고    scopus 로고
    • Open access chemical and clinical probes to support drug discovery
    • Edwards AM, Bountra C, Kerr DJ, Willson TM. Open access chemical and clinical probes to support drug discovery. Nat. Chem. Biol. 5(7), 436-440 (2009).
    • (2009) Nat. Chem. Biol. , vol.5 , Issue.7 , pp. 436-440
    • Edwards, A.M.1    Bountra, C.2    Kerr, D.J.3    Willson, T.M.4
  • 83
    • 73749088654 scopus 로고    scopus 로고
    • Epigenetic opportunities and challenges in cancer
    • Best JD, Carey N. Epigenetic opportunities and challenges in cancer. Drug Discov. Today 15(1-2), 65-67 (2010).
    • (2010) Drug Discov. Today , vol.15 , Issue.1-2 , pp. 65-67
    • Best, J.D.1    Carey, N.2
  • 85
    • 0038170311 scopus 로고    scopus 로고
    • Similarity metrics for ligands reflecting the similarity of the target proteins
    • Schuffenhauer A, Floersheim P, Acklin P, Jacoby E. Similarity metrics for ligands reflecting the similarity of the target proteins. J. Chem. Inf. Comput. Sci. 43(2), 391-405 (2003).
    • (2003) J. Chem. Inf. Comput. Sci. , vol.43 , Issue.2 , pp. 391-405
    • Schuffenhauer, A.1    Floersheim, P.2    Acklin, P.3    Jacoby, E.4
  • 86
    • 0036406643 scopus 로고    scopus 로고
    • A new method to detect related function among proteins independent of sequence and fold homology
    • DOI 10.1016/S0022-2836(02)00811-2
    • Schmitt S, Kuhn D, Klebe G. A new method to detect related function among proteins independent of sequence and fold homology. J. Mol. Biol. 323(2), 387-406 (2002). (Pubitemid 35283699)
    • (2002) Journal of Molecular Biology , vol.323 , Issue.2 , pp. 387-406
    • Schmitt, S.1    Kuhn, D.2    Klebe, G.3
  • 87
    • 33744935012 scopus 로고    scopus 로고
    • From the similarity analysis of protein cavities to the functional classification of protein families using cavbase
    • DOI 10.1016/j.jmb.2006.04.024, PII S0022283606004724
    • Kuhn D, Weskamp N, Schmitt S, Hllermeier E, Klebe G. From the similarity analysis of protein cavities to the functional classification of protein families using cavbase. J. Mol. Biol. 359(4), 1023-1044 (2006). (Pubitemid 43842050)
    • (2006) Journal of Molecular Biology , vol.359 , Issue.4 , pp. 1023-1044
    • Kuhn, D.1    Weskamp, N.2    Schmitt, S.3    Hullermeier, E.4    Klebe, G.5
  • 88
    • 33644876699 scopus 로고    scopus 로고
    • SitesBase: A database for structure-based protein-ligand binding site comparisons
    • Gold ND, Jackson RM. SitesBase: a database for structure-based protein-ligand binding site comparisons. Nucleic Acids Res. 34, D231-D234 (2006).
    • (2006) Nucleic Acids Res. , vol.34
    • Gold, N.D.1    Jackson, R.M.2
  • 89
    • 65249170904 scopus 로고    scopus 로고
    • Binding site similarity analysis for the functional classification of the protein kinase family
    • Kinnings SL, Jackson RM. Binding site similarity analysis for the functional classification of the protein kinase family. J. Chem. Inf. Model. 49(2), 318-329 (2009).
    • (2009) J. Chem. Inf. Model. , vol.49 , Issue.2 , pp. 318-329
    • Kinnings, S.L.1    Jackson, R.M.2
  • 90
    • 77956040404 scopus 로고    scopus 로고
    • Predicting polypharmacology by binding site similarity: From kinases to the protein universe
    • Milletti F, Vulpetti A. Predicting polypharmacology by binding site similarity: from kinases to the protein universe. J. Chem. Inf. Model. 50(8), 1418-1431 (2010).
    • (2010) J. Chem. Inf. Model. , vol.50 , Issue.8 , pp. 1418-1431
    • Milletti, F.1    Vulpetti, A.2
  • 91
    • 75749155406 scopus 로고    scopus 로고
    • Alignment-free ultra-high-throughput comparison of druggable protein-ligand binding sites
    • Weill N, Rognan D. Alignment-free ultra-high-throughput comparison of druggable protein-ligand binding sites. J. Chem. Inf. Model. 50(1), 123-135 (2010).
    • (2010) J. Chem. Inf. Model. , vol.50 , Issue.1 , pp. 123-135
    • Weill, N.1    Rognan, D.2
  • 92
    • 77149174813 scopus 로고    scopus 로고
    • Architectural repertoire of ligand-binding pockets on protein surfaces
    • Weisel M, Kriegl JM, Schneider G. Architectural repertoire of ligand-binding pockets on protein surfaces. ChemBioChem 11(4), 556-563 (2010).
    • (2010) Chem. Bio. Chem. , vol.11 , Issue.4 , pp. 556-563
    • Weisel, M.1    Kriegl, J.M.2    Schneider, G.3
  • 93
    • 33745391215 scopus 로고    scopus 로고
    • Prediction of biological targets for compounds using multiple-category bayesian models trained on chemogenomics databases
    • DOI 10.1021/ci060003g
    • Nidhi, Glick M, Davies JW, Jenkins JL. Prediction of biological targets for compounds using multiple-category Bayesian models trained on chemogenomics databases. J. Chem. Inf. Model. 46(3), 1124-1133 (2006). (Pubitemid 43999157)
    • (2006) Journal of Chemical Information and Modeling , vol.46 , Issue.3 , pp. 1124-1133
    • Nidhi1    Glick, M.2    Davies, J.W.3    Jenkins, J.L.4
  • 94
    • 33750994920 scopus 로고    scopus 로고
    • Bridging chemical and biological space: "Target fishing" using 2D and 3D molecular descriptors
    • DOI 10.1021/jm060902w
    • Nettles JH, Jenkins JL, Bender A, Deng Z, Davies JW, Glick M. Bridging chemical and biological space: 'target fishing' using 2D and 3D molecular descriptors. J. Med. Chem. 49(23), 6802-6810 (2006). (Pubitemid 44749747)
    • (2006) Journal of Medicinal Chemistry , vol.49 , Issue.23 , pp. 6802-6810
    • Nettles, J.H.1    Jenkins, J.L.2    Bender, A.3    Deng, Z.4    Davies, J.W.5    Glick, M.6
  • 95
    • 45749117025 scopus 로고    scopus 로고
    • Ranking targets in structure-based virtual screening of three-dimensional protein libraries: Methods and problems
    • Kellenberger E, Foata N, Rognan D. Ranking targets in structure-based virtual screening of three-dimensional protein libraries: methods and problems. J. Chem. Inf. Model. 48(5), 1014-1025 (2008).
    • (2008) J. Chem. Inf. Model. , vol.48 , Issue.5 , pp. 1014-1025
    • Kellenberger, E.1    Foata, N.2    Rognan, D.3
  • 96
    • 67650895854 scopus 로고    scopus 로고
    • Integrating statistical predictions and experimental verifications for enhancing protein-chemical interaction predictions in virtual screening
    • Nagamine N, Shirakawa T, Minato Y et al. Integrating statistical predictions and experimental verifications for enhancing protein-chemical interaction predictions in virtual screening. PLoS Comput. Biol. 5(6), e1000397 (2009).
    • (2009) PLoS Comput. Biol. , vol.5 , Issue.6
    • Nagamine, N.1    Shirakawa, T.2    Minato, Y.3
  • 98
  • 99
  • 100
    • 33750357203 scopus 로고    scopus 로고
    • Predicting compound selectivity by self-organizing maps: Cross-activities of metabotropic glutamate receptor antagonists
    • DOI 10.1002/cmdc.200600147
    • Noeske T, Sasse BC, Stark H, Parsons CG, Weil T, Schneider G. Predicting compound selectivity by self-organizing maps: cross-activities of metabotropic glutamate receptor antagonists. ChemMedChem. 1(10), 1066-1068 (2006). (Pubitemid 44622246)
    • (2006) ChemMedChem , vol.1 , Issue.10 , pp. 1066-1068
    • Noeske, T.1    Sasse, B.C.2    Stark, H.3    Parsons, C.G.4    Weil, T.5    Schneider, G.6
  • 101
    • 21044451732 scopus 로고    scopus 로고
    • GPCR antitarget modeling: Pharmacophore models for biogenic amine binding GPCRs to avoid GPCR-mediated side effects
    • DOI 10.1002/cbic.200400369
    • Klabunde T, Evers A. GPCR antitarget modeling: pharmacophore models for biogenic amine binding GPCRs to avoid GPCR-mediated side effects. ChemBioChem. 6(5), 876-889 (2005). (Pubitemid 40873749)
    • (2005) ChemBioChem , vol.6 , Issue.5 , pp. 876-889
    • Klabunde, T.1    Evers, A.2
  • 102
    • 40049100210 scopus 로고    scopus 로고
    • Analysis of pharmacology data and the prediction of adverse drug reactions and off-target effects from chemical structure
    • Bender A, Scheiber J, Glick M et al. Analysis of pharmacology data and the prediction of adverse drug reactions and off-target effects from chemical structure. ChemMedChem. 2(6), 861-873 (2007).
    • (2007) Chem. Med. Chem. , vol.2 , Issue.6 , pp. 861-873
    • Bender, A.1    Scheiber, J.2    Glick, M.3
  • 103
    • 65249092595 scopus 로고    scopus 로고
    • Gaining insight into off-target mediated effects of drug candidates with a comprehensive systems chemical biology analysis
    • Scheiber J, Chen B, Milik M et al. Gaining insight into off-target mediated effects of drug candidates with a comprehensive systems chemical biology analysis. J. Chem. Inf. Model. 49(2), 308-317 (2009).
    • (2009) J. Chem. Inf. Model. , vol.49 , Issue.2 , pp. 308-317
    • Scheiber, J.1    Chen, B.2    Milik, M.3
  • 104
    • 65649093070 scopus 로고    scopus 로고
    • Mapping adverse drug reactions in chemical space
    • Scheiber J, Jenkins JL, Sukuru SCK et al. Mapping adverse drug reactions in chemical space. J. Med. Chem. 52(9), 3103-3107 (2009).
    • (2009) J. Med. Chem. , vol.52 , Issue.9 , pp. 3103-3107
    • Scheiber, J.1    Jenkins, J.L.2    Sukuru, S.C.K.3
  • 105
    • 65549171659 scopus 로고    scopus 로고
    • Designing multiple ligands - medicinal chemistry strategies and challenges
    • Morphy R, Rankovic Z. Designing multiple ligands - medicinal chemistry strategies and challenges. Curr. Pharm. Des 15(6), 587-600 (2009).
    • (2009) Curr. Pharm. Des. , vol.15 , Issue.6 , pp. 587-600
    • Morphy, R.1    Rankovic, Z.2
  • 108
    • 36749018204 scopus 로고    scopus 로고
    • Privileged structures: A useful concept for the rational design of new lead drug candidates
    • DOI 10.2174/138955707782331722
    • Duarte CD, Barreiro EJ, Fraga CAM. Privileged structures: a useful concept for the rational design of new lead drug candidates. Mini Rev. Med. Chem. 7(11), 1108-1119 (2007). (Pubitemid 350200217)
    • (2007) Mini-Reviews in Medicinal Chemistry , vol.7 , Issue.11 , pp. 1108-1119
    • Duarte, C.D.1    Barreiro, E.J.2    Fraga, C.A.M.3
  • 109
    • 77952477596 scopus 로고    scopus 로고
    • Privileged scaffolds for library design and drug discovery
    • Welsch ME, Snyder SA, Stockwell BR. Privileged scaffolds for library design and drug discovery. Curr. Opin. Chem. Biol. 14(3), 347-361 (2010).
    • (2010) Curr. Opin. Chem. Biol. , vol.14 , Issue.3 , pp. 347-361
    • Welsch, M.E.1    Snyder, S.A.2    Stockwell, B.R.3
  • 110
    • 33645422011 scopus 로고    scopus 로고
    • Are target-family-privileged substructures truly privileged
    • Schnur DM, Hermsmeier MA, Tebben AJ. Are target-family-privileged substructures truly privileged? J. Med. Chem. 49(6), 2000-2009 (2006).
    • (2006) J. Med. Chem. , vol.49 , Issue.6 , pp. 2000-2009
    • Schnur, D.M.1    Hermsmeier, M.A.2    Tebben, A.J.3
  • 111
    • 65249169368 scopus 로고    scopus 로고
    • Substructure mining of GPCR ligands reveals activity-class specific functional groups in an unbiased manner
    • Van Der Horst E, Okuno Y, Bender A, IJzerman AP. Substructure mining of GPCR ligands reveals activity-class specific functional groups in an unbiased manner. J. Chem. Inf. Model. 49(2), 348-360 (2009).
    • (2009) J. Chem. Inf. Model. , vol.49 , Issue.2 , pp. 348-360
    • Van Der Horst, E.1    Okuno, Y.2    Bender, A.3    Ijzerman, A.P.4
  • 112
    • 41649105837 scopus 로고    scopus 로고
    • Kinase-likeness and kinase-privileged fragments: Toward virtual polypharmacology
    • DOI 10.1021/jm701021b
    • Aronov, AM, McClain B, Moody CS, Murcko MA. Kinase-likeness and kinase-privileged fragments: toward virtual polypharmacology. J. Med. Chem. 51(5), 1214-1222 (2008). (Pubitemid 351480383)
    • (2008) Journal of Medicinal Chemistry , vol.51 , Issue.5 , pp. 1214-1222
    • Aronov, A.M.1    McClain, B.2    Moody, C.S.3    Murcko, M.A.4
  • 113
    • 54949134905 scopus 로고    scopus 로고
    • Chemical substructures that enrich for biological activity
    • Klekota J, Roth FP. Chemical substructures that enrich for biological activity. Bioinformatics. 24(21), 2518-2525 (2008).
    • (2008) Bioinformatics , vol.24 , Issue.21 , pp. 2518-2525
    • Klekota, J.1    Roth, F.P.2
  • 115
    • 68049094985 scopus 로고    scopus 로고
    • Bioactivity-guided mapping and navigation of chemical space
    • Renner S, van Otterlo WA, Dominguez Seoane M et al. Bioactivity-guided mapping and navigation of chemical space. Nat. Chem. Biol. 5(8), 585-592 (2009).
    • (2009) Nat. Chem. Biol. , vol.5 , Issue.8 , pp. 585-592
    • Renner, S.1    Van Otterlo, W.A.2    Dominguez Seoane, M.3
  • 116
    • 68049098031 scopus 로고    scopus 로고
    • Interactive exploration of chemical space with scaffold hunter
    • Wetzel S, Klein K, Renner S et al. Interactive exploration of chemical space with Scaffold Hunter. Nat. Chem. Biol. 5(8), 581-583 (2009).
    • (2009) Nat. Chem. Biol. , vol.5 , Issue.8 , pp. 581-583
    • Wetzel, S.1    Klein, K.2    Renner, S.3
  • 117
    • 77952362757 scopus 로고    scopus 로고
    • A scaffold-tree-merging strategy for prospective bioactivity annotation of g-pyrones
    • Wetzel S, Wilk W, Chammaa S et al. A scaffold-tree-merging strategy for prospective bioactivity annotation of g-pyrones. Angew. Chem., Int. Ed. 49(21), 3666-3670 (2010).
    • (2010) Angew. Chem., Int. Ed. , vol.49 , Issue.21 , pp. 3666-3670
    • Wetzel, S.1    Wilk, W.2    Chammaa, S.3
  • 118
    • 75749154412 scopus 로고    scopus 로고
    • Scaffold distributions in bioactive molecules clinical trials compounds and drugs
    • Hu Y, Bajorath J. Scaffold distributions in bioactive molecules, clinical trials compounds, and drugs. ChemMedChem. 5(2), 187-190 (2010).
    • (2010) Chem. Med. Chem. , vol.5 , Issue.2 , pp. 187-190
    • Hu, Y.1    Bajorath, J.2
  • 119
    • 77957665087 scopus 로고    scopus 로고
    • Structural and potency relationships between scaffolds of compounds active against human targets
    • Hu Y, Bajorath J. Structural and potency relationships between scaffolds of compounds active against human targets. ChemMedChem. 5(10), 1681-1685 (2010).
    • (2010) Chem. Med. Chem. , vol.5 , Issue.10 , pp. 1681-1685
    • Hu, Y.1    Bajorath, J.2
  • 121
    • 70449534683 scopus 로고    scopus 로고
    • The protein meta-structure: A novel concept for chemical and molecular biology
    • Konrat R. The protein meta-structure: a novel concept for chemical and molecular biology. Cell. Mol. Life Sci. 66(22), 3625-3639 (2009).
    • (2009) Cell. Mol. Life Sci. , vol.66 , Issue.22 , pp. 3625-3639
    • Konrat, R.1
  • 122
    • 0029785147 scopus 로고    scopus 로고
    • Mapping the protein universe
    • Holm L, Sander C. Mapping the protein universe. Science. 273(5275), 595-603 (1996).
    • (1996) Science , vol.273 , Issue.5275 , pp. 595-603
    • Holm, L.1    Sander, C.2
  • 123
    • 3042581007 scopus 로고    scopus 로고
    • Flexible structure alignment by chaining aligned fragment pairs allowing twists
    • DOI 10.1093/bioinformatics/btg1086
    • Ye Y, Godzik A. Flexible structure alignment by chaining aligned fragment pairs allowing twists. Bioinformatics. 19(Suppl. 2), 90002, II246-II255 (2003). (Pubitemid 41296662)
    • (2003) Bioinformatics , vol.19 , Issue.SUPPL. 2
    • Ye, Y.1    Godzik, A.2
  • 127
    • 70449634957 scopus 로고    scopus 로고
    • Predicting new molecular targets for known drugs
    • Keiser MJ, Setola V, Irwin JJ et al. Predicting new molecular targets for known drugs. Nature 462(7270), 175-181 (2009).
    • (2009) Nature , vol.462 , Issue.7270 , pp. 175-181
    • Keiser, M.J.1    Setola, V.2    Irwin, J.J.3
  • 128
    • 47249146126 scopus 로고    scopus 로고
    • Drug target identification using side-effect similarity
    • DOI 10.1126/science.1158140
    • Campillos M, Kuhn M, Gavin A-C, Jensen LJ, Bork P. Drug target identification using side-effect similarity. Science. 321(5886), 263-266 (2008). (Pubitemid 351989100)
    • (2008) Science , vol.321 , Issue.5886 , pp. 263-266
    • Campillos, M.1    Kuhn, M.2    Gavin, A.-C.3    Jensen, L.J.4    Bork, P.5
  • 129
    • 77950503976 scopus 로고    scopus 로고
    • Virtual screening: An endless staircase
    • Schneider G. Virtual screening: an endless staircase? Nat. Rev. Drug Discovery 9(4), 273-276 (2010).
    • (2010) Nat. Rev. Drug Discovery , vol.9 , Issue.4 , pp. 273-276
    • Schneider, G.1
  • 130
    • 65549108234 scopus 로고    scopus 로고
    • Virtual screening - what does it give us
    • Köppen H. Virtual screening - what does it give us? Curr. Opin. Drug Discovery Dev. 12(3), 397-407 (2009).
    • (2009) Curr. Opin. Drug Discovery Dev. , vol.12 , Issue.3 , pp. 397-407
    • Köppen, H.1
  • 131
    • 40949163431 scopus 로고    scopus 로고
    • Role of the active-site solvent in the thermodynamics of factor Xa ligand binding
    • Abel R, Young T, Farid R, Berne BJ, Friesner RA. Role of the active-site solvent in the thermodynamics of factor Xa ligand binding. J. Am. Chem. Soc. 130(9), 2817-2828 (2010).
    • (2010) J. Am. Chem. Soc. , vol.130 , Issue.9 , pp. 2817-2828
    • Abel, R.1    Young, T.2    Farid, R.3    Berne, B.J.4    Friesner, R.A.5
  • 132
    • 0035957528 scopus 로고    scopus 로고
    • FLEXE: Efficient molecular docking considering protein structure variations
    • DOI 10.1006/jmbi.2001.4551
    • Claussen H, Buning C, Rarey M, Lengauer T. FlexE: efficient molecular docking considering protein structure variations. J. Mol. Biol. 308(2), 377-395 (2001). (Pubitemid 33043576)
    • (2001) Journal of Molecular Biology , vol.308 , Issue.2 , pp. 377-395
    • Claussen, H.1    Buning, C.2    Rarey, M.3    Lengauer, T.4
  • 133
    • 60549086155 scopus 로고    scopus 로고
    • Four-dimensional docking: A fast and accurate account of discrete receptor flexibility in ligand docking
    • Bottegoni G, Kufareva I, Totrov M, Abagyan R. Four-dimensional docking: a fast and accurate account of discrete receptor flexibility in ligand docking. J. Med. Chem. 52(2), 397-406 (2009).
    • (2009) J. Med. Chem. , vol.52 , Issue.2 , pp. 397-406
    • Bottegoni, G.1    Kufareva, I.2    Totrov, M.3    Abagyan, R.4
  • 134
    • 65249120827 scopus 로고    scopus 로고
    • Consistent improvement of cross-docking results using binding site ensembles generated with elastic network normal modes
    • Rueda M, Bottegoni G, Abagyan R. Consistent improvement of cross-docking results using binding site ensembles generated with elastic network normal modes. J. Chem. Inf. Model. 49(3), 716-725 (2009).
    • (2009) J. Chem. Inf. Model. , vol.49 , Issue.3 , pp. 716-725
    • Rueda, M.1    Bottegoni, G.2    Abagyan, R.3
  • 135
    • 77953326788 scopus 로고    scopus 로고
    • Chemical space sampling by different scoring functions and crystal structures
    • Brooijmans N, Humblet C. Chemical space sampling by different scoring functions and crystal structures. J. Comput. Aided Mol. Des. 24(5), 433-447 (2010).
    • (2010) J. Comput. Aided Mol. Des. , vol.24 , Issue.5 , pp. 433-447
    • Brooijmans, N.1    Humblet, C.2
  • 136
    • 78349285583 scopus 로고    scopus 로고
    • Chemical space sampling in virtual screening by different crystal structures
    • Brooijmans N, Humblet C. Chemical space sampling in virtual screening by different crystal structures. Chem. Biol. Drug Des. 76(6), 472-479 (2010).
    • (2010) Chem. Biol. Drug Des. , vol.76 , Issue.6 , pp. 472-479
    • Brooijmans, N.1    Humblet, C.2
  • 137
    • 65249124122 scopus 로고    scopus 로고
    • Computations of standard binding free energies with molecular dynamics simulations
    • Deng Y, Roux B. Computations of standard binding free energies with molecular dynamics simulations. J. Phys. Chem. B 113(8), 2234-2246 (2009).
    • (2009) J. Phys. Chem. B. , vol.113 , Issue.8 , pp. 2234-2246
    • Deng, Y.1    Roux, B.2
  • 138
    • 0346962971 scopus 로고    scopus 로고
    • Structural Interaction Fingerprint (SIFt): A Novel Method for Analyzing Three-Dimensional Protein-Ligand Binding Interactions
    • DOI 10.1021/jm030331x
    • Deng Z, Chuaqui C, Singh J. Structural interaction fingerprint (SIFt): a novel method for analyzing three-dimensional protein-ligand binding interactions. J. Med. Chem. 47(2), 337-344 (2004). (Pubitemid 38057878)
    • (2004) Journal of Medicinal Chemistry , vol.47 , Issue.2 , pp. 337-344
    • Deng, Z.1    Chuaqui, C.2    Singh, J.3
  • 139
    • 33846933784 scopus 로고    scopus 로고
    • Optimizing fragment and scaffold docking by use of molecular interaction fingerprints
    • DOI 10.1021/ci600342e
    • Marcou G, Rognan D. Optimizing fragment and scaffold docking by use of molecular interaction fingerprints. J. Chem. Inf. Model. 47(1), 195-207 (2007). (Pubitemid 46237537)
    • (2007) Journal of Chemical Information and Modeling , vol.47 , Issue.1 , pp. 195-207
    • Marcou, G.1    Rognan, D.2
  • 140
    • 66249123260 scopus 로고    scopus 로고
    • APIF: A new interaction fingerprint based on atom pairs and its application to virtual screening
    • Pérez-Nueno VI, Rabal O, Borrell JI, Teixidó J. APIF: a new interaction fingerprint based on atom pairs and its application to virtual screening. J. Chem. Inf. Model. 49(5), 1245-1260 (2009).
    • (2009) J. Chem. Inf. Model. , vol.49 , Issue.5 , pp. 1245-1260
    • Pérez-Nueno, V.I.1    Rabal, O.2    Borrell, J.I.3    Teixidó, J.4
  • 141
    • 67650468167 scopus 로고    scopus 로고
    • Utilizing target-ligand interaction information in fingerprint searching for ligands of related targets
    • Tan L, Bajorath J. Utilizing target-ligand interaction information in fingerprint searching for ligands of related targets. Chem. Biol. Drug Des. 74(1), 25-32 (2009).
    • (2009) Chem. Biol. Drug Des. , vol.74 , Issue.1 , pp. 25-32
    • Tan, L.1    Bajorath, J.2
  • 143
    • 70349373859 scopus 로고    scopus 로고
    • Combining docking with pharmacophore filtering for improved virtual screening
    • Peach ML, Nicklaus MC. Combining docking with pharmacophore filtering for improved virtual screening. J. Cheminform. 1(1), 6 (2009).
    • (2009) J. Cheminform , vol.1 , Issue.1 , pp. 6
    • Peach, M.L.1    Nicklaus, M.C.2
  • 144
    • 69249228520 scopus 로고    scopus 로고
    • Robust optimization of scoring functions for a target class
    • Seifert MHJ. Robust optimization of scoring functions for a target class. J. Comput. Aided Mol. Des. 23(9), 633-644 (2009).
    • (2009) J. Comput. Aided Mol. Des. , vol.23 , Issue.9 , pp. 633-644
    • Seifert, M.H.J.1
  • 145
    • 67349104587 scopus 로고    scopus 로고
    • Targeted scoring functions for virtual screening
    • Seifert MHJ. Targeted scoring functions for virtual screening. Drug Discov. Today. 14(11- 12), 562-569 (2009).
    • (2009) Drug Discov. Today. , vol.14 , Issue.11-12 , pp. 562-569
    • Seifert, M.H.J.1
  • 146
    • 77956034718 scopus 로고    scopus 로고
    • Knowledge-based scoring functions in drug design 1 developing a target-specific method for kinase-ligand interactions
    • Xue M, Zheng M, Xiong B, Li Y, Jiang H, Shen J. Knowledge-based scoring functions in drug design. 1. Developing a target-specific method for kinase-ligand interactions. J. Chem. Inf. Model. 50(8), 1378-1386 (2010).
    • (2010) J. Chem. Inf. Model. , vol.50 , Issue.8 , pp. 1378-1386
    • Xue, M.1    Zheng, M.2    Xiong, B.3    Li, Y.4    Jiang, H.5    Shen, J.6
  • 147
    • 23944499528 scopus 로고    scopus 로고
    • Improving binding mode predictions by docking into protein-specifically adapted potential fields
    • DOI 10.1021/jm050114r
    • Radestock S, Böhm M, Gohlke H. Improving binding mode predictions by docking into protein-specifically adapted potential fields. J. Med. Chem. 48(17), 5466-5479 (2005). (Pubitemid 41209244)
    • (2005) Journal of Medicinal Chemistry , vol.48 , Issue.17 , pp. 5466-5479
    • Radestock, S.1    Bohm, M.2    Gohlke, H.3
  • 148
    • 44449170478 scopus 로고    scopus 로고
    • Surrogate AutoShim: Predocking into a universal ensemble kinase receptor for three dimensional activity prediction, very quickly, without a crystal structure
    • DOI 10.1021/ci700455u
    • Martin EJ, Sullivan DC. Surrogate AutoShim: predocking into a universal ensemble kinase receptor for three dimensional activity prediction, very quickly, without a crystal structure. J. Chem. Inf. Model. 48(4), 873-881 (2008). (Pubitemid 351757752)
    • (2008) Journal of Chemical Information and Modeling , vol.48 , Issue.4 , pp. 873-881
    • Martin, E.J.1    Sullivan, D.C.2
  • 149
    • 44449091584 scopus 로고    scopus 로고
    • 50 training data
    • DOI 10.1021/ci7004548
    • Martin EJ, Sullivan DC. AutoShim: empirically corrected scoring functions for quantitative docking with a crystal structure and IC50 training data. J. Chem. Inf. Model. 48(4), 861-872 (2008). (Pubitemid 351757751)
    • (2008) Journal of Chemical Information and Modeling , vol.48 , Issue.4 , pp. 861-872
    • Martin, E.J.1    Sullivan, D.C.2
  • 150
    • 45749109114 scopus 로고    scopus 로고
    • Homology model-based virtual screening for GPCR ligands using docking and target-biased scoring
    • Radestock S, Weil T, Renner S. Homology model-based virtual screening for GPCR ligands using docking and target-biased scoring. J. Chem. Inf. Model. 48(5), 1104-1117 (2008).
    • (2008) J. Chem. Inf. Model. , vol.48 , Issue.5 , pp. 1104-1117
    • Radestock, S.1    Weil, T.2    Renner, S.3
  • 151
    • 33750981540 scopus 로고    scopus 로고
    • Do structurally similar ligands bind in a similar fashion?
    • DOI 10.1021/jm060167o
    • Boström J, Hogner A, Schmitt S. Do structurally similar ligands bind in a similar fashion? J. Med. Chem. 49(23), 6716-6725 (2006). (Pubitemid 44749739)
    • (2006) Journal of Medicinal Chemistry , vol.49 , Issue.23 , pp. 6716-6725
    • Bostrom, J.1    Hogner, A.2    Schmitt, S.3
  • 152
    • 41549114720 scopus 로고    scopus 로고
    • Maximum common binding modes (MCBM): Consensus docking scoring using multiple ligand information and interaction fingerprints
    • DOI 10.1021/ci7003626
    • Renner S, Derksen S, Radestock S, Mörchen F. Maximum common binding modes (MCBM): consensus docking scoring using multiple ligand information and interaction fingerprints. J. Chem. Inf. Model. 48(2), 319-332 (2008). (Pubitemid 351473035)
    • (2008) Journal of Chemical Information and Modeling , vol.48 , Issue.2 , pp. 319-332
    • Renner, S.1    Derksen, S.2    Radestock, S.3    Morchen, F.4
  • 153
    • 70349926012 scopus 로고    scopus 로고
    • Predicting multiple ligand binding modes using self-consistent pharmacophore hypotheses
    • Wallach I, Lilien R. Predicting multiple ligand binding modes using self-consistent pharmacophore hypotheses. J. Chem. Inf. Model. 49(9), 2116-2128 (2009).
    • (2009) J. Chem. Inf. Model. , vol.49 , Issue.9 , pp. 2116-2128
    • Wallach, I.1    Lilien, R.2
  • 154
    • 63249097103 scopus 로고    scopus 로고
    • 3-D clustering: A tool for high throughput docking
    • Priestle JP. 3-D clustering: a tool for high throughput docking. J. Mol. Model. 15(5), 551-560 (2009).
    • (2009) J. Mol. Model , vol.15 , Issue.5 , pp. 551-560
    • Priestle, J.P.1
  • 155
  • 156
    • 33750701141 scopus 로고    scopus 로고
    • On scaffolds and hopping in medicinal chemistry
    • DOI 10.2174/138955706778742768
    • Brown N, Jacoby E. On scaffolds and hopping in medicinal chemistry. Mini Rev.Med. Chem. 6(11), 1217-1229 (2006). (Pubitemid 44697101)
    • (2006) Mini-Reviews in Medicinal Chemistry , vol.6 , Issue.11 , pp. 1217-1229
    • Brown, N.1    Jacoby, E.2
  • 158
    • 77952732009 scopus 로고    scopus 로고
    • Bioisosteric replacement and scaffold hopping in lead generation and optimization
    • Langdon SR, Ertl P, Brown, N. Bioisosteric replacement and scaffold hopping in lead generation and optimization Mol. Inf. 29(5), 366-385 (2010).
    • (2010) Mol. Inf. , vol.29 , Issue.5 , pp. 366-385
    • Langdon, S.R.1    Ertl, P.2    Brown, N.3
  • 159
    • 33646493006 scopus 로고    scopus 로고
    • Scaffold-hopping potential of ligand-based similarity concepts
    • DOI 10.1002/cmdc.200500005
    • Renner S, Schneider G. Scaffold-hopping potential of ligand-based similarity concepts. ChemMedChem 1(2), 181-185 (2006). (Pubitemid 43700297)
    • (2006) ChemMedChem , vol.1 , Issue.2 , pp. 181-185
    • Renner, S.1    Schneider, G.2
  • 160
    • 33644862638 scopus 로고    scopus 로고
    • Scaffold hopping through virtual screening using 2D and 3D similarity descriptors: Ranking, voting, and consensus scoring
    • DOI 10.1021/jm050468i
    • Zhang Q, Muegge I. Scaffold hopping through virtual screening using 2D and 3D similarity descriptors: ranking, voting, and consensus scoring. J. Med. Chem. 49(5), 1536-1548 (2006). (Pubitemid 43376501)
    • (2006) Journal of Medicinal Chemistry , vol.49 , Issue.5 , pp. 1536-1548
    • Zhang, Q.1    Muegge, I.2
  • 161
    • 77955401026 scopus 로고    scopus 로고
    • Scaffold hopping using two-dimensional fingerprints: True potential black magic or a hopeless endeavor guidelines for virtual screening
    • Vogt M, Stumpfe D, Geppert H, Bajorath J. Scaffold hopping using two-dimensional fingerprints: true potential, black magic, or a hopeless endeavor? Guidelines for virtual screening. J. Med. Chem. 53(15), 5707-5715 (2010).
    • (2010) J. Med. Chem. , vol.53 , Issue.15 , pp. 5707-5715
    • Vogt, M.1    Stumpfe, D.2    Geppert, H.3    Bajorath, J.4
  • 164
    • 0028380643 scopus 로고
    • CAVEAT: A program to facilitate the design of organic molecules
    • Lauri G, Bartlett PA. CAVEAT: a program to facilitate the design of organic molecules. J. Comput. Aided Mol. Des. 8(1), 51-66 (1994).
    • (1994) J. Comput. Aided Mol. Des. , vol.8 , Issue.1 , pp. 51-66
    • Lauri, G.1    Bartlett, P.A.2
  • 165
    • 34247232594 scopus 로고    scopus 로고
    • Recore: A fast and versatile method for scaffold hopping based on small molecule crystal structure conformations
    • DOI 10.1021/ci060094h
    • Maass P, Schulz-Gasch T, Stahl M, Rarey M. Recore: a fast and versatile method for scaffold hopping based on small molecule crystal structure conformations. J. Chem. Inf. Model. 47(2), 390-399 (2007). (Pubitemid 46615943)
    • (2007) Journal of Chemical Information and Modeling , vol.47 , Issue.2 , pp. 390-399
    • Maass, P.1    Schulz-Gasch, T.2    Stahl, M.3    Rarey, M.4
  • 166
    • 34250205540 scopus 로고    scopus 로고
    • SHOP: Scaffold HOPping by GRID-based similarity searches
    • DOI 10.1021/jm061259g
    • Bergmann R, Linusson A, Zamora I. SHOP: scaffold HOPping by GRID-based similarity searches. J. Med. Chem. 50(11), 2708-2717 (2007). (Pubitemid 46896079)
    • (2007) Journal of Medicinal Chemistry , vol.50 , Issue.11 , pp. 2708-2717
    • Bergmann, R.1    Linusson, A.2    Zamora, I.3
  • 167


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.