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Volumn 5, Issue 1, 2000, Pages 13-24

Comments on the design of chemical libraries for screening

Author keywords

Conformational flexibility; Diversity analysis; Diversity measure; Library design; Molecular descriptors; Molecular representation; Pharmacophore representation; Small molecule libraries

Indexed keywords

ARTICLE; CHEMISTRY; CONFORMATIONAL TRANSITION; MATHEMATICAL ANALYSIS; MOLECULE; PRIORITY JOURNAL; THERMODYNAMICS;

EID: 0034444471     PISSN: 13811991     EISSN: None     Source Type: Journal    
DOI: 10.1023/A:1011326914800     Document Type: Article
Times cited : (28)

References (30)
  • 2
    • 0032600672 scopus 로고    scopus 로고
    • Beyond mere diversity: Tayloring combinatorial libraries for drug discovery
    • Martin, E.J. and Critchlow, R.E., Beyond mere diversity: Tayloring combinatorial libraries for drug discovery, J. Combinat. Chem., 1 (1999) 32-45.
    • (1999) J. Combinat. Chem. , vol.1 , pp. 32-45
    • Martin, E.J.1    Critchlow, R.E.2
  • 4
    • 0642301503 scopus 로고    scopus 로고
    • Challenges and prospects for computational aids to molecular diversity
    • Martin, Y.C., Challenges and prospects for computational aids to molecular diversity, Perspect. Drug Discov. Design, 7/8 (1997) 159-172.
    • (1997) Perspect. Drug Discov. Design , vol.7-8 , pp. 159-172
    • Martin, Y.C.1
  • 5
    • 0032087816 scopus 로고    scopus 로고
    • Computational methods in molecular diversity and combinatorial chemistry
    • Bures, M.G. and Martin, Y.C., Computational methods in molecular diversity and combinatorial chemistry, Curr. Opin. Chem. Biol., 2 (1998) 376-380.
    • (1998) Curr. Opin. Chem. Biol. , vol.2 , pp. 376-380
    • Bures, M.G.1    Martin, Y.C.2
  • 6
    • 5244364312 scopus 로고    scopus 로고
    • The information content of 2D and 3D structural descriptors relevant to ligand-receptor binding
    • Brown, R.D. and Martin, Y.C., The information content of 2D and 3D structural descriptors relevant to ligand-receptor binding, J. Chem. Inf. Comput. Sci., 37 (1997) 1-9.
    • (1997) J. Chem. Inf. Comput. Sci. , vol.37 , pp. 1-9
    • Brown, R.D.1    Martin, Y.C.2
  • 7
    • 0002100872 scopus 로고    scopus 로고
    • Descriptors for diversity analysis
    • Brown, R.D., Descriptors for diversity analysis, Perspect. Drug Discov. Design, 7/8 (1997) 31-49.
    • (1997) Perspect. Drug Discov. Design , vol.7-8 , pp. 31-49
    • Brown, R.D.1
  • 8
    • 0642332202 scopus 로고    scopus 로고
    • Computational tools for the analysis of molecular diversity
    • Willett, P., Computational tools for the analysis of molecular diversity, Perspect. Drug Discov. Design, 7/8 (1997) 1-11.
    • (1997) Perspect. Drug Discov. Design , vol.7-8 , pp. 1-11
    • Willett, P.1
  • 9
    • 0030341922 scopus 로고    scopus 로고
    • The measurement of molecular diversity: A three-dimensional approach
    • Chapman, D., The measurement of molecular diversity: A three-dimensional approach, J. Comput.-Aided Mol. Design, 10 (1996) 501-512.
    • (1996) J. Comput.-Aided Mol. Design , vol.10 , pp. 501-512
    • Chapman, D.1
  • 10
    • 0002046725 scopus 로고    scopus 로고
    • Dissimilarity-based compound selection techniques
    • Lajiness, M.S., Dissimilarity-based compound selection techniques, Perspect. Drug Discov. Design, 7/8 (1997) 65-84.
    • (1997) Perspect. Drug Discov. Design , vol.7-8 , pp. 65-84
    • Lajiness, M.S.1
  • 11
    • 0028953765 scopus 로고
    • Measuring diversity: Experimental design of combinatorial libraries for drug discovery
    • Martin, E.J., Blaney, J.M., Siani, M.A., Spellmeyer, D.C., Wong, A.K. and Moos, W.H., Measuring diversity: experimental design of combinatorial libraries for drug discovery, J. Med. Chem., 38 (1995) 1431-1436.
    • (1995) J. Med. Chem. , vol.38 , pp. 1431-1436
    • Martin, E.J.1    Blaney, J.M.2    Siani, M.A.3    Spellmeyer, D.C.4    Wong, A.K.5    Moos, W.H.6
  • 12
    • 0029744121 scopus 로고    scopus 로고
    • Molecular similarity based on DOCK-generated fingerprints
    • Briem, H. and Kuntz I.D., Molecular similarity based on DOCK-generated fingerprints, J. Med. Chem., 39 (1996) 3401-3408.
    • (1996) J. Med. Chem. , vol.39 , pp. 3401-3408
    • Briem, H.1    Kuntz, I.D.2
  • 13
    • 0032201120 scopus 로고    scopus 로고
    • Bioactive diversity and screening library selection via affinity fingerprinting
    • Dixon, S.L. and Villar, H.O., Bioactive diversity and screening library selection via affinity fingerprinting, J. Chem. Inf. Comput. Sci., 38 (1998) 1192-1203.
    • (1998) J. Chem. Inf. Comput. Sci. , vol.38 , pp. 1192-1203
    • Dixon, S.L.1    Villar, H.O.2
  • 14
    • 0029379551 scopus 로고
    • Let's get specific: The relationship between specificity and affinity
    • Eaton, B.E., Gold, L. and Zichi, D.A., Let's get specific: The relationship between specificity and affinity, Chem. Biol., 2 (1995) 633-638.
    • (1995) Chem. Biol. , vol.2 , pp. 633-638
    • Eaton, B.E.1    Gold, L.2    Zichi, D.A.3
  • 15
    • 0030474049 scopus 로고    scopus 로고
    • What can we learn from molecular recognition in protein-ligand complexesfor the design of new drugs?
    • Böhm, H.J. and Klebe, G., What can we learn from molecular recognition in protein-ligand complexesfor the design of new drugs?, Angew. Chem. Int. Ed. Engl., 35 (1996) 2588-2614.
    • (1996) Angew. Chem. Int. Ed. Engl. , vol.35 , pp. 2588-2614
    • Böhm, H.J.1    Klebe, G.2
  • 16
    • 0003989041 scopus 로고    scopus 로고
    • Molecular diversity in drug design. Application to high speed synthesis and high throughput screening
    • Dean, P.M. and Lewis, R.A. (Eds.), Kluwer, Dordrecht
    • Newton, C.G., Molecular diversity in drug design. Application to high speed synthesis and high throughput screening, In Dean, P.M. and Lewis, R.A. (Eds.), Molecular Diversity in Drug Design, Kluwer, Dordrecht, 1999, pp. 23-42.
    • (1999) Molecular Diversity in Drug Design , pp. 23-42
    • Newton, C.G.1
  • 17
    • 0028102849 scopus 로고
    • Effect of conformational flexibility and solvation on receptor-ligand binding free energies
    • Vajda, S., Weng, Z., Rosenfeld, R. and DeLisi, C., Effect of conformational flexibility and solvation on receptor-ligand binding free energies, Biochemistry, 33 (1994) 13977-13988.
    • (1994) Biochemistry , vol.33 , pp. 13977-13988
    • Vajda, S.1    Weng, Z.2    Rosenfeld, R.3    DeLisi, C.4
  • 18
    • 0028844980 scopus 로고
    • Calculation of relative binding free energies and configurational entropies: A structural and thermodynamic analysis of the nature of non-polar binding of thrombin inhibitors based on hirudin 55-65
    • Wang, J., Szewczuk, Z., Yue, S.Y., Tsuda, Y, Konishi, Y and Purissima, E.O., Calculation of relative binding free energies and configurational entropies: A structural and thermodynamic analysis of the nature of non-polar binding of thrombin inhibitors based on hirudin 55-65, J. Mol. Biol., 253 (1995) 473-493.
    • (1995) J. Mol. Biol. , vol.253 , pp. 473-493
    • Wang, J.1    Szewczuk, Z.2    Yue, S.Y.3    Tsuda, Y.4    Konishi, Y.5    Purissima, E.O.6
  • 19
    • 0032197018 scopus 로고    scopus 로고
    • Do active site conformations of small ligands correspond to low free-energy solution structures?
    • Vieth, M., Hirst, J.D. and Brooks III, C.L., Do active site conformations of small ligands correspond to low free-energy solution structures?, J. Comput. Aided Mol. Des., 12 (1998) 563-572.
    • (1998) J. Comput. Aided Mol. Des. , vol.12 , pp. 563-572
    • Vieth, M.1    Hirst, J.D.2    Brooks, C.L.3
  • 21
    • 0032817291 scopus 로고    scopus 로고
    • Investigation of classification methods for the prediction of activity in diverse chemical libraries
    • Dixon, S.L. and Villar, H.O., Investigation of classification methods for the prediction of activity in diverse chemical libraries, J. Comput.-Aided Mol. Design, 13 (1999) 533-45.
    • (1999) J. Comput.-Aided Mol. Design , vol.13 , pp. 533-545
    • Dixon, S.L.1    Villar, H.O.2
  • 22
  • 24
    • 0031133147 scopus 로고    scopus 로고
    • Similarity measures for rational set selection and analysis of combinatorial libraries: The Diverse Property Derived approach
    • Lewis, R.A., Mason, J.S. and McLay, I., Similarity measures for rational set selection and analysis of combinatorial libraries: The Diverse Property Derived approach, J. Chem. Inf. Comput. Sci., 37 (1997) 599-614.
    • (1997) J. Chem. Inf. Comput. Sci. , vol.37 , pp. 599-614
    • Lewis, R.A.1    Mason, J.S.2    McLay, I.3
  • 25
    • 0033606988 scopus 로고    scopus 로고
    • New 4-point pharmacophore method for molecular similarity and diversity applications, including a novel approach to the design of combinatorial libraries containing privileged substructures
    • Mason, J.S., Morize, I., Menard, PR., Cheney, D.L., Hulme, C. and Labaudiniere, R.F., New 4-point pharmacophore method for molecular similarity and diversity applications, including a novel approach to the design of combinatorial libraries containing privileged substructures, J. Med. Chem., 42 (1999) 3251-3264.
    • (1999) J. Med. Chem. , vol.42 , pp. 3251-3264
    • Mason, J.S.1    Morize, I.2    Menard, P.R.3    Cheney, D.L.4    Hulme, C.5    Labaudiniere, R.F.6
  • 26
    • 0001027028 scopus 로고    scopus 로고
    • Comparing 3D pharmacophore triplets and 2D fingerprints for selecting diverse compound subsets
    • Matter, H. and Potter, T., Comparing 3D pharmacophore triplets and 2D fingerprints for selecting diverse compound subsets, J. Chem. Inf. Comput. Sci., 39 (1999) 1211-1225.
    • (1999) J. Chem. Inf. Comput. Sci. , vol.39 , pp. 1211-1225
    • Matter, H.1    Potter, T.2
  • 27
    • 0035289779 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. and Feeny, P.J., Experimental and computational approaches to estimate solubility and permeability in drug discovery and development settings, Adv. Drug Delivery Res., 23 (1997) 3-25.
    • (1997) Adv. Drug Delivery Res. , vol.23 , pp. 3-25
    • Lipinski, C.A.1    Lombardo, F.2    Dominy, B.W.3    Feeny, P.J.4
  • 29
    • 0021745755 scopus 로고
    • Functional group contributions to drug receptor interactions
    • Andrews, P.R., Craik, D.J. and Martin, J.L., Functional group contributions to drug receptor interactions, J. Med. Chem., 27 (1984) 1648-1657.
    • (1984) J. Med. Chem. , vol.27 , pp. 1648-1657
    • Andrews, P.R.1    Craik, D.J.2    Martin, J.L.3
  • 30
    • 0004952340 scopus 로고
    • Drug-target binding forces
    • Wolff, M.E. (Ed.), Wiley, New York, NY
    • Kollman, P.A., Drug-target binding forces, In Wolff, M.E. (Ed.), Burger's Medicinal Chemistry and Drug Discovery, Vol. 1, Wiley, New York, NY, 1995, pp. 309-412.
    • (1995) Burger's Medicinal Chemistry and Drug Discovery , vol.1 , pp. 309-412
    • Kollman, P.A.1


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.