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Volumn 7, Issue 1, 2002, Pages 51-62

Virtual screening in lead discovery: A viewpoint

Author keywords

ADME filters; Combinatorial library design; Drug discovery

Indexed keywords

DRUG; LEAD;

EID: 0002273571     PISSN: 14203049     EISSN: None     Source Type: Journal    
DOI: 10.3390/70100051     Document Type: Article
Times cited : (104)

References (52)
  • 1
    • 0033941034 scopus 로고    scopus 로고
    • Innovation in the pharmaceutical industry
    • Horrobin, D. F. Innovation in the pharmaceutical industry. J. Royal Soc. Med. 2000, 93, 341-345.
    • (2000) J. Royal Soc. Med. , vol.93 , pp. 341-345
    • Horrobin, D.F.1
  • 2
    • 85039498667 scopus 로고    scopus 로고
    • note
    • Some typical issues: How long does it take to purchase those [unique] reagents? Are they still available? At what price/purity?
  • 3
    • 0031471812 scopus 로고    scopus 로고
    • Drug discovery by combinatorial chemistry - The development of a novel method for the rapid synthesis of single compounds
    • Terrett, N. K.; Gardner, M.; Gordon, D. W.; Kobylecki, R. J.; Steele, J. Drug discovery by combinatorial chemistry - the development of a novel method for the rapid synthesis of single compounds. Chem. Eur. J. 1997, 3, 1917-1920.
    • (1997) Chem. Eur. J. , vol.3 , pp. 1917-1920
    • Terrett, N.K.1    Gardner, M.2    Gordon, D.W.3    Kobylecki, R.J.4    Steele, J.5
  • 4
    • 0000096835 scopus 로고    scopus 로고
    • Click chemistry: Diverse chemical function from a few good reactions
    • Kolb, H. C.; Finn, M. G.; Sharpless, K. B. Click chemistry: diverse chemical function from a few good reactions. Angew. Chem., Int. Ed. 2001, 40, 2004-2021.
    • (2001) Angew. Chem., Int. Ed. , vol.40 , pp. 2004-2021
    • Kolb, H.C.1    Finn, M.G.2    Sharpless, K.B.3
  • 5
    • 0033843143 scopus 로고    scopus 로고
    • The Suzuki, the Heck, and the Stille reaction; three versatile methods for the introduction of new C-C bonds on solid support
    • Franzen, R. The Suzuki, the Heck, and the Stille reaction; three versatile methods for the introduction of new C-C bonds on solid support. Can. J. Chem. 2000, 78, 957-962.
    • (2000) Can. J. Chem. , vol.78 , pp. 957-962
    • Franzen, R.1
  • 6
    • 0030756360 scopus 로고    scopus 로고
    • Reactive compounds and in vitro false positives in HTS
    • Rishton, G. M. Reactive compounds and in vitro false positives in HTS. Drug Discovery Today 1997, 2, 382-384.
    • (1997) Drug Discovery Today , vol.2 , pp. 382-384
    • Rishton, G.M.1
  • 7
    • 33749842822 scopus 로고
    • Optimization of the biological activity of combinatorial compound libraries by a genetic algorithm
    • Weber, L.; Wallbaum, S.; Broger, C.; Gubernator, K. Optimization of the biological activity of combinatorial compound libraries by a genetic algorithm. Angew. Chem., Int. Ed. 1995, 34, 2280-2282.
    • (1995) Angew. Chem., Int. Ed. , vol.34 , pp. 2280-2282
    • Weber, L.1    Wallbaum, S.2    Broger, C.3    Gubernator, K.4
  • 8
    • 0034611598 scopus 로고    scopus 로고
    • Statistical molecular design of building blocks for combinatorial chemistry
    • Linusson, A.; Gottfries, J.; Lindgren, F.; Wold, S. Statistical molecular design of building blocks for combinatorial chemistry. J. Med. Chem. 2000, 43, 1320-1328.
    • (2000) J. Med. Chem. , vol.43 , pp. 1320-1328
    • Linusson, A.1    Gottfries, J.2    Lindgren, F.3    Wold, S.4
  • 10
    • 0031024171 scopus 로고    scopus 로고
    • Experimental and computational approaches to estimate solubility and permeability in drug discovery and development settings
    • Lipinski, C. A.; Lombardo, F.; Dominy, B. W.; Feeney, P. J. Experimental and computational approaches to estimate solubility and permeability in drug discovery and development settings. Adv. Drug Deliv. Rev. 1997, 23, 3-25.
    • (1997) Adv. Drug Deliv. Rev. , vol.23 , pp. 3-25
    • Lipinski, C.A.1    Lombardo, F.2    Dominy, B.W.3    Feeney, P.J.4
  • 11
    • 0034677966 scopus 로고    scopus 로고
    • Drug discovery: A historical perspective
    • Drews, J. Drug discovery: a historical perspective. Science 2000, 287, 1960-1964.
    • (2000) Science , vol.287 , pp. 1960-1964
    • Drews, J.1
  • 13
    • 0032873699 scopus 로고    scopus 로고
    • High throughput screening for drug discovery: Continually transitioning into new technology
    • Fox, S.; Farr-Jones, S.; Yund, M. A. High throughput screening for drug discovery: continually transitioning into new technology. J. Biomol. Screening 1999, 4, 183-186.
    • (1999) J. Biomol. Screening , vol.4 , pp. 183-186
    • Fox, S.1    Farr-Jones, S.2    Yund, M.A.3
  • 14
    • 33744746360 scopus 로고    scopus 로고
    • Virtual screening of focused combinatorial libraries
    • Young, S.; Li, J. Virtual screening of focused combinatorial libraries. Innovations Pharm. Technol. 2000, 0(5), 24-26, 28.
    • (2000) Innovations Pharm. Technol. , Issue.5 , pp. 24-26
    • Young, S.1    Li, J.2
  • 15
    • 85039511853 scopus 로고    scopus 로고
    • note
    • For example: I need to compute a molecule faster than chemists can make it (or faster than the HTS lab can screen it).
  • 16
    • 0033576680 scopus 로고    scopus 로고
    • Consensus scoring: A method for 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 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
  • 17
    • 0032226476 scopus 로고    scopus 로고
    • Development of filter functions for protein-ligand docking
    • Stahl, M.; Bohm, H. J. Development of filter functions for protein-ligand docking. J. Mol. Graphics Modell. 1998, 16, 121-132.
    • (1998) J. Mol. Graphics Modell. , vol.16 , pp. 121-132
    • Stahl, M.1    Bohm, H.J.2
  • 18
    • 85039508043 scopus 로고    scopus 로고
    • note
    • The QSAR paradigm for structure-permeability expresses the passive permeability as a function of hydrophobicity, molecular size, and hydrogen-bond capacity.
  • 20
    • 24544469216 scopus 로고
    • oct from structures
    • CLOGP is available from Daylight Chemical Information Systems
    • oct from structures. Chem. Rev. 1993, 5, 1281-1306. CLOGP is available from Daylight Chemical Information Systems, http://www.daylight.com
    • (1993) Chem. Rev. , vol.5 , pp. 1281-1306
    • Leo, A.1
  • 21
    • 0032795192 scopus 로고    scopus 로고
    • Rapid calculation of polar molecular surface area and its application to the prediction of transport phenomena. 1. Prediction of intestinal absorption
    • Clark, D. E. Rapid calculation of polar molecular surface area and its application to the prediction of transport phenomena. 1. Prediction of intestinal absorption. J. Pharm. Sci. 1999, 88, 807-814.
    • (1999) J. Pharm. Sci. , vol.88 , pp. 807-814
    • Clark, D.E.1
  • 22
    • 0032811868 scopus 로고    scopus 로고
    • Rapid calculation of polar molecular surface area and its application to the prediction of transport phenomena. 2. Prediction of blood-brain barrier penetration
    • Clark, D. E. Rapid calculation of polar molecular surface area and its application to the prediction of transport phenomena. 2. Prediction of blood-brain barrier penetration. J. Pharm. Sci. 1999, 88, 815-821.
    • (1999) J. Pharm. Sci. , vol.88 , pp. 815-821
    • Clark, D.E.1
  • 23
    • 0032714220 scopus 로고    scopus 로고
    • Polar molecular surface as a dominating determinant for oral absorption and brain penetration of drugs
    • Kelder, J.; Grootenhuis, P. D. J.; Bayada, D. M.; Delbressine, L. P. C.; Ploemen, J. P. Polar molecular surface as a dominating determinant for oral absorption and brain penetration of drugs. Pharm. Res. 1999, 16, 1514-1519.
    • (1999) Pharm. Res. , vol.16 , pp. 1514-1519
    • Kelder, J.1    Grootenhuis, P.D.J.2    Bayada, D.M.3    Delbressine, L.P.C.4    Ploemen, J.P.5
  • 24
    • 0034994015 scopus 로고    scopus 로고
    • Cheminformatics: A tool for decision-makers in drug discovery
    • Olsson, T.; Oprea, T. I. Cheminformatics: a tool for decision-makers in drug discovery. Curr. Opin. Drug Discovery Dev. 2001, 4, 308-313.
    • (2001) Curr. Opin. Drug Discovery Dev. , vol.4 , pp. 308-313
    • Olsson, T.1    Oprea, T.I.2
  • 25
    • 0035231782 scopus 로고    scopus 로고
    • Rapid estimation of hydrophobicity for virtual combinatorial library analysis
    • Oprea, T. I. Rapid estimation of hydrophobicity for virtual combinatorial library analysis. SAR QSAR Environ. Res. 2001, 12, 129-141.
    • (2001) SAR QSAR Environ. Res. , vol.12 , pp. 129-141
    • Oprea, T.I.1
  • 26
    • 3543104273 scopus 로고    scopus 로고
    • Personal communication
    • Rishton, G. 2001. Personal communication.
    • (2001)
    • Rishton, G.1
  • 27
    • 0034461768 scopus 로고    scopus 로고
    • Druglike properties and the causes of poor solubility and poor permeability
    • Lipinski, C. A. Druglike properties and the causes of poor solubility and poor permeability. J. Pharmacol. Toxicol. Methods, 2000, 44, 235-249
    • (2000) J. Pharmacol. Toxicol. Methods , vol.44 , pp. 235-249
    • Lipinski, C.A.1
  • 29
    • 0002748606 scopus 로고    scopus 로고
    • Qvo vadis, scoring functions? Toward an integrated pharmacokinetic and binding Affinity Prediction Framework
    • Ghose, A. K.; Viswanadhan, V. N. (Eds.); Marcel Dekker Inc., New York
    • Oprea, T.I.; Zamora, I.; Svensson, P. Qvo vadis, scoring functions? Toward an integrated pharmacokinetic and binding Affinity Prediction Framework. In Combinatorial Library Design and Evaluation for Drug Design. Ghose, A. K.; Viswanadhan, V. N. (Eds.); Marcel Dekker Inc., New York, 2001, pp 233-266
    • (2001) Combinatorial Library Design and Evaluation for Drug Design , pp. 233-266
    • Oprea, T.I.1    Zamora, I.2    Svensson, P.3
  • 30
    • 0032213416 scopus 로고    scopus 로고
    • Innovation deficit revisited: Reflections on the productivity of pharmaceutical R&D
    • Drews, J. Innovation deficit revisited: Reflections on the productivity of pharmaceutical R&D. Drug Discov. Today 1998, 3, 491-494.
    • (1998) Drug Discov. Today , vol.3 , pp. 491-494
    • Drews, J.1
  • 31
    • 0033559918 scopus 로고    scopus 로고
    • Hydrogen bonding, hydrophobic interactions, and failure of the rigid receptor hypothesis
    • Davis, A. M.; Teague, S. J. Hydrogen bonding, hydrophobic interactions, and failure of the rigid receptor hypothesis. Angew. Chem. Int. Ed. 1999, 38, 736-749.
    • (1999) Angew. Chem. Int. Ed. , vol.38 , pp. 736-749
    • Davis, A.M.1    Teague, S.J.2
  • 33
    • 0033300143 scopus 로고    scopus 로고
    • Toward a minimalist model of oral drug absorbtion
    • Oprea, T. I.; Gottfries, J. Toward a minimalist model of oral drug absorbtion. J. Mol. Graphics Modell. 1999, 17, 261-274.
    • (1999) J. Mol. Graphics Modell. , vol.17 , pp. 261-274
    • Oprea, T.I.1    Gottfries, J.2
  • 34
    • 0006039846 scopus 로고    scopus 로고
    • Prediction of Oral Drug Permeability
    • Höltje, H. D.; Sippl, W. (Eds.); Prous Science Press, Barcelona
    • Zamora, I.; Oprea, T. I.; Ungell, A. L. Prediction of Oral Drug Permeability. In Rational Approaches to Drug Design. Höltje, H. D.; Sippl, W. (Eds.); Prous Science Press, Barcelona, 2001, pp 271-280.
    • (2001) Rational Approaches to Drug Design , pp. 271-280
    • Zamora, I.1    Oprea, T.I.2    Ungell, A.L.3
  • 35
    • 0033448750 scopus 로고    scopus 로고
    • Early integration of ADME/Tox parameters into the design process of combinatorial libraries
    • Darvas, F.; Dorman, G. Early integration of ADME/Tox parameters into the design process of combinatorial libraries. Chim. Oggi 1999, 17, 10-13.
    • (1999) Chim. Oggi , vol.17 , pp. 10-13
    • Darvas, F.1    Dorman, G.2
  • 36
    • 0000819953 scopus 로고    scopus 로고
    • Enhancing the hit-to-lead properties of lead optimization libraries
    • Pickett, S. D.; McLay, I.M.; Clark, D. E. Enhancing the hit-to-lead properties of lead optimization libraries. J. Chem. Inf. Comput. Sci. 2000, 40, 263-272.
    • (2000) J. Chem. Inf. Comput. Sci. , vol.40 , pp. 263-272
    • Pickett, S.D.1    McLay, I.M.2    Clark, D.E.3
  • 38
    • 85039505186 scopus 로고    scopus 로고
    • VolSurf is available
    • VolSurf is available from Molecular Discovery Ltd., http://www. moldiscovery.com
  • 39
    • 0034625096 scopus 로고    scopus 로고
    • Molecular fields in quantitative structure-permeation relationships: The VolSurf approach
    • Cruciani, G.; Crivori, P.; Carrupt, P. A.; Testa, B. Molecular fields in quantitative structure-permeation relationships: The VolSurf approach. J. Mol. Struct. (Theochem) 2000, 503, 17-30.
    • (2000) J. Mol. Struct. (Theochem) , vol.503 , pp. 17-30
    • Cruciani, G.1    Crivori, P.2    Carrupt, P.A.3    Testa, B.4
  • 40
    • 0002871061 scopus 로고    scopus 로고
    • Molecular field-derived descriptors for the multivariate modeling of pharmacokinetic data
    • Gundertofte, K.; Jørgensen, F. S. (Eds.), New York, Kluwer Academic/Plenum Publishers
    • Guba, W.; Cruciani, G. Molecular field-derived descriptors for the multivariate modeling of pharmacokinetic data. In Molecular Modeling and Prediction of Bioactivity. Gundertofte, K.; Jørgensen, F. S. (Eds.), New York, Kluwer Academic/Plenum Publishers, 2000, pp. 89-94.
    • (2000) Molecular Modeling and Prediction of Bioactivity , pp. 89-94
    • Guba, W.1    Cruciani, G.2
  • 41
    • 0034213636 scopus 로고    scopus 로고
    • Predicting blood-brain barrier permeation from three-dimensional molecular structure
    • Crivori, P.; Cruciani, G.; Carrupt, P.A.; Testa, B. Predicting blood-brain barrier permeation from three-dimensional molecular structure. J. Med. Chem. 2000, 43, 2204-2216.
    • (2000) J. Med. Chem. , vol.43 , pp. 2204-2216
    • Crivori, P.1    Cruciani, G.2    Carrupt, P.A.3    Testa, B.4
  • 42
    • 0029995624 scopus 로고    scopus 로고
    • VALIDATE: A new method for the receptor-based prediction of binding affinities of novel ligands
    • Head, R. D.; Smythe, M. L.; Oprea, T. I.; Waller, C.L.; Greene, S. M.; Marshall, G. R. VALIDATE: A new method for the receptor-based prediction of binding affinities of novel ligands. J. Am. Chem. Soc. 1996, 118, 3959-3969.
    • (1996) J. Am. Chem. Soc. , vol.118 , pp. 3959-3969
    • Head, R.D.1    Smythe, M.L.2    Oprea, T.I.3    Waller, C.L.4    Greene, S.M.5    Marshall, G.R.6
  • 43
    • 0031442549 scopus 로고    scopus 로고
    • A strategy for the incorporation of water molecules present in a ligand binding site into a three-dimensional quantitative structure-activity relationship analysis
    • Pastor, M.; Cruciani, G.; Watson, K.A. A strategy for the incorporation of water molecules present in a ligand binding site into a three-dimensional quantitative structure-activity relationship analysis. J. Med. Chem. 1997, 40, 4089-4102.
    • (1997) J. Med. Chem. , vol.40 , pp. 4089-4102
    • Pastor, M.1    Cruciani, G.2    Watson, K.A.3
  • 44
  • 45
    • 85039495754 scopus 로고    scopus 로고
    • See http://www.prestwickchemical.com for details.
  • 46
    • 85039504515 scopus 로고    scopus 로고
    • See http://www.cerep.fr/Cerep/Utilisateur/index.asp for details.
  • 48
    • 0035324944 scopus 로고    scopus 로고
    • Molecular complexity and its impact on the probability of finding leads for drug discovery
    • Hann, M. M.; Leach, A. R.; Harper, G. Molecular complexity and its impact on the probability of finding leads for drug discovery. J. Chem. Inf. Comput. Sci. 2001, 41, 856-864.
    • (2001) J. Chem. Inf. Comput. Sci. , vol.41 , pp. 856-864
    • Hann, M.M.1    Leach, A.R.2    Harper, G.3
  • 50
    • 0035438391 scopus 로고    scopus 로고
    • Is there a difference between leads and drugs? A historical perspective
    • Oprea, T. I.; Davis, A. M.; Teague, S. J.; Leeson, P. D. Is there a difference between leads and drugs? A historical perspective. J. Chem. Inf. Comput. Sci. 2001, 41, 1308-1315.
    • (2001) J. Chem. Inf. Comput. Sci. , vol.41 , pp. 1308-1315
    • Oprea, T.I.1    Davis, A.M.2    Teague, S.J.3    Leeson, P.D.4
  • 51
    • 85039509888 scopus 로고    scopus 로고
    • note
    • Virtual screening cannot substitute creative thinking, serendipity and good experimental research. One should integrate experimental results into the process as early as possible.
  • 52
    • 0034073605 scopus 로고    scopus 로고
    • Property distribution of drug-related chemical databases
    • Oprea, T. I. Property distribution of drug-related chemical databases. J. Comput. Aided Mol. Design, 2000, 14, 251-264.
    • (2000) J. Comput. Aided Mol. Design , vol.14 , pp. 251-264
    • Oprea, T.I.1


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.