메뉴 건너뛰기




Volumn 1, Issue 4, 2011, Pages 580-589

Diversity selection algorithms

Author keywords

[No Author keywords available]

Indexed keywords

CHEMOINFORMATICS; COMBINATORIAL CHEMISTRY; DIVERSITY SELECTION; DRUG DEVELOPMENT; DRUG DISCOVERY; HIGH-THROUGHPUT SCREENING; MOLECULAR DIVERSITY; RECENT TRENDS;

EID: 84860467766     PISSN: 17590876     EISSN: 17590884     Source Type: Journal    
DOI: 10.1002/wcms.33     Document Type: Review
Times cited : (27)

References (71)
  • 1
    • 0030039619 scopus 로고    scopus 로고
    • The art and practice of structure-based drug design: a molecular modeling perspective
    • Bohacek RS, McMartin C, Guida WC. The art and practice of structure-based drug design: a molecular modeling perspective. Med Res Rev 1996, 16:3-50.
    • (1996) Med Res Rev , vol.16 , pp. 3-50
    • Bohacek, R.S.1    McMartin, C.2    Guida, W.C.3
  • 2
    • 67649619336 scopus 로고    scopus 로고
    • 970 Million druglike small molecules for virtual screening in the chemical universe database GDB-13
    • Blum LC, Reymond JL. 970 Million druglike small molecules for virtual screening in the chemical universe database GDB-13. J Am Chem Soc 2009, 131:8732-+.
    • (2009) J Am Chem Soc , vol.131 , pp. 8732
    • Blum, L.C.1    Reymond, J.L.2
  • 3
    • 34247194965 scopus 로고    scopus 로고
    • Virtual exploration of the chemical universe up to 11 atoms of C, N, O, F: assembly of 26.4 million structures (110.9 million stereoisomers) and analysis for new ring systems, stereochemistry, physicochemical properties, compound classes, and drug discovery
    • Fink T, Reymond JL. Virtual exploration of the chemical universe up to 11 atoms of C, N, O, F: assembly of 26.4 million structures (110.9 million stereoisomers) and analysis for new ring systems, stereochemistry, physicochemical properties, compound classes, and drug discovery. J Chem Inf Model 2007, 47:342-353.
    • (2007) J Chem Inf Model , vol.47 , pp. 342-353
    • Fink, T.1    Reymond, J.L.2
  • 5
    • 49949152023 scopus 로고    scopus 로고
    • Dissimilarity-based approaches to compound acquisition
    • Lajiness M, Watson I. Dissimilarity-based approaches to compound acquisition. Curr Opin Chem Biol 2008, 12:366-371.
    • (2008) Curr Opin Chem Biol , vol.12 , pp. 366-371
    • Lajiness, M.1    Watson, I.2
  • 6
    • 33644861784 scopus 로고    scopus 로고
    • Diversity in medicinal chemistry space
    • Gorse AD. Diversity in medicinal chemistry space. Curr Top Med Chem 2006, 6:3-18.
    • (2006) Curr Top Med Chem , vol.6 , pp. 3-18
    • Gorse, A.D.1
  • 7
    • 30844443282 scopus 로고    scopus 로고
    • Molecular similarity and diversity in chemoinformatics: from theory to applications
    • Maldonado AG, Doucet JP, Petitjean M, Fan BT. Molecular similarity and diversity in chemoinformatics: from theory to applications. Mol Divers 2006, 10:39-79.
    • (2006) Mol Divers , vol.10 , pp. 39-79
    • Maldonado, A.G.1    Doucet, J.P.2    Petitjean, M.3    Fan, B.T.4
  • 9
    • 57849168939 scopus 로고    scopus 로고
    • Similarity methods in chemoinformatics
    • Willett P. Similarity methods in chemoinformatics. Annu Rev Inf Sci Technol 2009, 43:3-71.
    • (2009) Annu Rev Inf Sci Technol , vol.43 , pp. 3-71
    • Willett, P.1
  • 10
    • 84877801483 scopus 로고    scopus 로고
    • MACCS keys Symyx Technologies Inc. Santa Clara, CA.
    • MACCS keys Symyx Technologies Inc. Santa Clara, CA.
  • 11
    • 84877800593 scopus 로고    scopus 로고
    • Daylight fingerprints. Daylight Chemical Information Systems, Inc., Aliso Viejo, CA. at Accessed 27 March
    • Daylight fingerprints. Daylight Chemical Information Systems, Inc., Aliso Viejo, CA. www.daylight.com at http://www.daylight.com. Accessed 27 March 2011
    • (2011)
  • 12
    • 84877840660 scopus 로고    scopus 로고
    • eduSoft lc. Molconn -Z., Ashland, VA. Accessed 27 March
    • eduSoft lc. Molconn -Z. Ashland, VA. http://www.eslc.vabiotech.com. Accessed 27 March 2011
    • (2011)
  • 13
    • 0029783934 scopus 로고    scopus 로고
    • Neighbourhood behaviour: a useful concept for validation of "molecular diversity" descriptors
    • Patterson DE, Cramer RD, Ferguson AM, Clark RD, Weinberger LE. Neighbourhood behaviour: a useful concept for validation of "molecular diversity" descriptors. J Med Chem 1996, 39:3049-3059.
    • (1996) J Med Chem , vol.39 , pp. 3049-3059
    • Patterson, D.E.1    Cramer, R.D.2    Ferguson, A.M.3    Clark, R.D.4    Weinberger, L.E.5
  • 14
    • 0035829402 scopus 로고    scopus 로고
    • One-dimensional molecular representations and similarity calculations: methodology and validation
    • Dixon SL, Merz KM. One-dimensional molecular representations and similarity calculations: methodology and validation. J Med Chem 2001, 44:3795-3809.
    • (2001) J Med Chem , vol.44 , pp. 3795-3809
    • Dixon, S.L.1    Merz, K.M.2
  • 15
    • 34250628102 scopus 로고    scopus 로고
    • Neighborhood behavior: validation of two-dimensional molecular similarity as a predictor of similar biological activities and docking scores
    • Perekhodtsev GD. Neighborhood behavior: validation of two-dimensional molecular similarity as a predictor of similar biological activities and docking scores. QSAR Comb Sci 2007, 26:346-351.
    • (2007) QSAR Comb Sci , vol.26 , pp. 346-351
    • Perekhodtsev, G.D.1
  • 17
    • 0031133147 scopus 로고    scopus 로고
    • Similarity measures for rational set selection and analysis of combinatorial libraries: the diverse property-derived (DPD) approach
    • Lewis RA, Mason JS, McLay IM. Similarity measures for rational set selection and analysis of combinatorial libraries: the diverse property-derived (DPD) approach. J Chem Inf Comput Sci 1997, 37:599-614.
    • (1997) J Chem Inf Comput Sci , vol.37 , pp. 599-614
    • Lewis, R.A.1    Mason, J.S.2    McLay, I.M.3
  • 18
    • 0030191461 scopus 로고    scopus 로고
    • Molecular diversity in chemical databases: comparison of medicinal chemistry knowledge bases and databases of commercially available compounds
    • Cummins DJ, Andrews CW, Bentley JA, Cory M. Molecular diversity in chemical databases: comparison of medicinal chemistry knowledge bases and databases of commercially available compounds. J Chem Inf Comput Sci 1996, 36:750-763.
    • (1996) J Chem Inf Comput Sci , vol.36 , pp. 750-763
    • Cummins, D.J.1    Andrews, C.W.2    Bentley, J.A.3    Cory, M.4
  • 19
    • 0000465937 scopus 로고    scopus 로고
    • Diversity profiling and design using 3D pharmacophores: pharmacophore-derived queries (PDQ)
    • Pickett SD, Mason JS, McLay IM. Diversity profiling and design using 3D pharmacophores: pharmacophore-derived queries (PDQ). J Chem Inf Comput Sci 1996, 36:1214-1223.
    • (1996) J Chem Inf Comput Sci , vol.36 , pp. 1214-1223
    • Pickett, S.D.1    Mason, J.S.2    McLay, I.M.3
  • 20
    • 0033606988 scopus 로고    scopus 로고
    • New 4-point pharmacophore method for molecular similarity and diversity applications: overview of the method and applications, including a novel approach to the design of combinatorial libraries containing privileged substructures
    • Mason JS, Morize I, Menard PR, Cheney DL, Hulme C, Labaudiniere RF. New 4-point pharmacophore method for molecular similarity and diversity applications: overview of the method and applications, including a novel approach to the design of combinatorial libraries containing privileged substructures. J Med Chem 1999, 42:3251-3264.
    • (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
  • 21
    • 0029894013 scopus 로고    scopus 로고
    • The properties of known drugs. I. Molecular frameworks
    • Bemis GW, Murcko MA. The properties of known drugs. I. Molecular frameworks. J Med Chem 1996, 39:2887-2893.
    • (1996) J Med Chem , vol.39 , pp. 2887-2893
    • Bemis, G.W.1    Murcko, M.A.2
  • 22
    • 0000106154 scopus 로고    scopus 로고
    • Algorithm for naming molecular equivalence classes represented by labeled pseudographs
    • Xu YJ, Johnson M. Algorithm for naming molecular equivalence classes represented by labeled pseudographs. J Chem Inf Comput Sci 2001, 41:181-185.
    • (2001) J Chem Inf Comput Sci , vol.41 , pp. 181-185
    • Xu, Y.J.1    Johnson, M.2
  • 23
    • 18244365837 scopus 로고    scopus 로고
    • HierS: hierarchical scaffold clustering using topological chemical graphs
    • Wilkens SJ, Janes J, Su AI. HierS: hierarchical scaffold clustering using topological chemical graphs. J Med Chem 2005, 48:3182-3193.
    • (2005) J Med Chem , vol.48 , pp. 3182-3193
    • Wilkens, S.J.1    Janes, J.2    Su, A.I.3
  • 24
    • 33846871027 scopus 로고    scopus 로고
    • The scaffold tree-visualization of the scaffold universe by hierarchical scaffold classification
    • Schuffenhauer A, Ertl P, Roggo S, Wetzel S, Koch MA, Waldmann H. The scaffold tree-visualization of the scaffold universe by hierarchical scaffold classification. J Chem Inf Model 2007, 47:47-58.
    • (2007) J Chem Inf Model , vol.47 , pp. 47-58
    • Schuffenhauer, A.1    Ertl, P.2    Roggo, S.3    Wetzel, S.4    Koch, M.A.5    Waldmann, H.6
  • 25
    • 33646249968 scopus 로고    scopus 로고
    • New methods for ligand-based virtual screening: use of data fusion and machine learning to enhance the effectiveness of similarity searching
    • Hert J, Willett P, Wilton DJ, Acklin P, Azzaoui K, Jacoby E, Schuffenhauer A. New methods for ligand-based virtual screening: use of data fusion and machine learning to enhance the effectiveness of similarity searching. J Chem Inf Model 2006, 46:462-470.
    • (2006) J Chem Inf Model , vol.46 , pp. 462-470
    • Hert, J.1    Willett, P.2    Wilton, D.J.3    Acklin, P.4    Azzaoui, K.5    Jacoby, E.6    Schuffenhauer, A.7
  • 26
    • 33749623901 scopus 로고    scopus 로고
    • Leadlikeness and structural diversity of synthetic screening libraries
    • Verheij HJ. Leadlikeness and structural diversity of synthetic screening libraries. Mol Divers 2006, 10:377-388.
    • (2006) Mol Divers , vol.10 , pp. 377-388
    • Verheij, H.J.1
  • 27
    • 33646242741 scopus 로고    scopus 로고
    • Assessing the scaffold diversity of screening libraries
    • Krier M, Bret G, Rognan D. Assessing the scaffold diversity of screening libraries. J Chem Inf Model 2006, 46:512-524.
    • (2006) J Chem Inf Model , vol.46 , pp. 512-524
    • Krier, M.1    Bret, G.2    Rognan, D.3
  • 29
    • 66149148225 scopus 로고    scopus 로고
    • Chemoinformatic analysis of combinatorial libraries, drugs, natural products, and molecular libraries small molecule repository
    • Singh N, Guha R, Giulianotti MA, Pinilla C, Houghten RA, Medina-Franco JL. Chemoinformatic analysis of combinatorial libraries, drugs, natural products, and molecular libraries small molecule repository. J Chem Inf Model 2009, 49:1010-1024.
    • (2009) J Chem Inf Model , vol.49 , pp. 1010-1024
    • Singh, N.1    Guha, R.2    Giulianotti, M.A.3    Pinilla, C.4    Houghten, R.A.5    Medina-Franco, J.L.6
  • 30
    • 33746058237 scopus 로고    scopus 로고
    • Streamlining lead discovery by aligning in silico and high-throughput screening
    • Davies JW, Glick M, Jenkins JL. Streamlining lead discovery by aligning in silico and high-throughput screening. Curr Opin Chem Biol 2006, 10:343-351.
    • (2006) Curr Opin Chem Biol , vol.10 , pp. 343-351
    • Davies, J.W.1    Glick, M.2    Jenkins, J.L.3
  • 31
    • 0002330613 scopus 로고
    • Molecular similarity-based methods for selecting compounds for screening
    • In: Rouvray DH, ed. New York: Nova Science Publishers;
    • Lajiness MS. Molecular similarity-based methods for selecting compounds for screening. In: Rouvray DH, ed. Computational Chemical Graph Theory. New York: Nova Science Publishers; 1990, 299-316.
    • (1990) Computational Chemical Graph Theory , pp. 299-316
    • Lajiness, M.S.1
  • 32
    • 0029610459 scopus 로고
    • A fast algorithm for selecting sets of dissimilar molecules from large chemical databases
    • Holliday JD, Ranade SS, Willett P. A fast algorithm for selecting sets of dissimilar molecules from large chemical databases. Quant Struct-Activ Relat 1995, 14:501-506.
    • (1995) Quant Struct-Activ Relat , vol.14 , pp. 501-506
    • Holliday, J.D.1    Ranade, S.S.2    Willett, P.3
  • 33
    • 0031370668 scopus 로고    scopus 로고
    • Comparison of algorithms for dissimilarity-based compound selection
    • Snarey M, Terrett NK, Willett P, Wilton DJ. Comparison of algorithms for dissimilarity-based compound selection. J Mol Graph Model 1997, 15:372-385.
    • (1997) J Mol Graph Model , vol.15 , pp. 372-385
    • Snarey, M.1    Terrett, N.K.2    Willett, P.3    Wilton, D.J.4
  • 34
    • 0001916126 scopus 로고    scopus 로고
    • An efficient implementation of distance-based diversity measures based on K-D Trees
    • Agrafiotis D, Lobanov VS. An efficient implementation of distance-based diversity measures based on K-D Trees. J Chem Inf Comput Sci 1999, 39:51-58.
    • (1999) J Chem Inf Comput Sci , vol.39 , pp. 51-58
    • Agrafiotis, D.1    Lobanov, V.S.2
  • 35
    • 0029233859 scopus 로고
    • Simulation analysis of experimental-design strategies for screening random compounds as potential new drugs and agrochemicals
    • Taylor R. Simulation analysis of experimental-design strategies for screening random compounds as potential new drugs and agrochemicals. J Chem Inf Comput Sci 1995, 35:59-67.
    • (1995) J Chem Inf Comput Sci , vol.35 , pp. 59-67
    • Taylor, R.1
  • 36
    • 0029841885 scopus 로고    scopus 로고
    • Parameter based methods for compound selection from chemical databases
    • Hudson BD, Hyde RM, Rahr E, Wood J. Parameter based methods for compound selection from chemical databases. Quant Struct-Activ Relat 1996, 15:285-289.
    • (1996) Quant Struct-Activ Relat , vol.15 , pp. 285-289
    • Hudson, B.D.1    Hyde, R.M.2    Rahr, E.3    Wood, J.4
  • 37
    • 0000493839 scopus 로고    scopus 로고
    • Balancing representativeness against diversity using optimizable K-dissimilarity and hierarchical clustering
    • Clark RD, Langton WJ. Balancing representativeness against diversity using optimizable K-dissimilarity and hierarchical clustering. J Chem Inf Comput Sci 1998, 38:1079-1086.
    • (1998) J Chem Inf Comput Sci , vol.38 , pp. 1079-1086
    • Clark, R.D.1    Langton, W.J.2
  • 38
    • 33645265985 scopus 로고    scopus 로고
    • Clustering methods and their uses in computational chemistry
    • In: Lipkowitz KB, Boyd DB, eds. New York: VCH Publishers;
    • Downs GM, Barnard JM. Clustering methods and their uses in computational chemistry. In: Lipkowitz KB, Boyd DB, eds. Reviews in Computational Chemistry Volume 18. New York: VCH Publishers;, 2002, 1-40.
    • (2002) Reviews in Computational Chemistry Volume 18 , pp. 1-40
    • Downs, G.M.1    Barnard, J.M.2
  • 39
    • 84944178665 scopus 로고
    • Hierarchical grouping to optimize an objective function
    • Ward JH. Hierarchical grouping to optimize an objective function. J Am Stat Assoc 1963, 58:236-244.
    • (1963) J Am Stat Assoc , vol.58 , pp. 236-244
    • Ward, J.H.1
  • 40
    • 0015680655 scopus 로고
    • Clustering using a similarity measure based on shared nearest neighbours
    • Jarvis RA, Patrick EA. Clustering using a similarity measure based on shared nearest neighbours. IEEE Trans Comput 1973, C-22:1025-1034.
    • (1973) IEEE Trans Comput , vol.22 C , pp. 1025-1034
    • Jarvis, R.A.1    Patrick, E.A.2
  • 41
    • 0000014486 scopus 로고
    • Cluster analysis of multivariate data-efficiency vs interpetability of classifications
    • Forgy EW. Cluster analysis of multivariate data-efficiency vs interpetability of classifications. Biometrics 1965, 21:768-780.
    • (1965) Biometrics , vol.21 , pp. 768-780
    • Forgy, E.W.1
  • 43
    • 1542633999 scopus 로고    scopus 로고
    • Novel software tools for chemical diversity
    • Pearlman RS, Smith KM. Novel software tools for chemical diversity. Perspect Drug Discov Des 1998, 9-11:339-353.
    • (1998) Perspect Drug Discov Des , vol.9-11 , pp. 339-353
    • Pearlman, R.S.1    Smith, K.M.2
  • 44
    • 0001923937 scopus 로고    scopus 로고
    • Design and diversity analysis of large combinatorial libraries using cell-based methods
    • Schnur D. Design and diversity analysis of large combinatorial libraries using cell-based methods. J Chem Inf Comput Sci 1999, 39:36-45.
    • (1999) J Chem Inf Comput Sci , vol.39 , pp. 36-45
    • Schnur, D.1
  • 45
    • 0030252451 scopus 로고    scopus 로고
    • Optimization and visualization of molecular diversity of combinatorial libraries
    • Hassan M, Bielawski JP, Hempel JC, Waldman M. Optimization and visualization of molecular diversity of combinatorial libraries. Mol Divers 1996, 2:64-74.
    • (1996) Mol Divers , vol.2 , pp. 64-74
    • Hassan, M.1    Bielawski, J.P.2    Hempel, J.C.3    Waldman, M.4
  • 46
    • 0034463370 scopus 로고    scopus 로고
    • Novel algorithms for the optimization of molecular diversity of combinatorial libraries
    • Waldman M, Li H, Hassan M. Novel algorithms for the optimization of molecular diversity of combinatorial libraries. J Mol Graph Model 2000, 18:412-+.
    • (2000) J Mol Graph Model , vol.18 , pp. 412
    • Waldman, M.1    Li, H.2    Hassan, M.3
  • 47
    • 0033552902 scopus 로고    scopus 로고
    • Icepick: a flexible surface-based system for molecular diversity
    • Mount J, Ruppert J, Welch W, Jain AN. Icepick: a flexible surface-based system for molecular diversity. J Med Chem 1999, 42:60-66.
    • (1999) J Med Chem , vol.42 , pp. 60-66
    • Mount, J.1    Ruppert, J.2    Welch, W.3    Jain, A.N.4
  • 48
    • 0036589284 scopus 로고    scopus 로고
    • Multiobjective optimization of combinatorial libraries
    • Agrafiotis DK. Multiobjective optimization of combinatorial libraries. J Comput Aid Mol Des 2002, 16:335-356.
    • (2002) J Comput Aid Mol Des , vol.16 , pp. 335-356
    • Agrafiotis, D.K.1
  • 52
    • 0001818323 scopus 로고
    • Evaluation of the performance of dissimilarity selection methodology
    • In: Silipo C, Vittoria A, eds. Amsterdam: Elsevier Science Publishers;
    • Lajiness M. Evaluation of the performance of dissimilarity selection methodology. In: Silipo C, Vittoria A, eds. QSAR: Rational Approaches to the Design of Bioactive Molecules. Amsterdam: Elsevier Science Publishers; 1991, 201-204.
    • (1991) QSAR: Rational Approaches to the Design of Bioactive Molecules , pp. 201-204
    • Lajiness, M.1
  • 53
    • 0032509984 scopus 로고    scopus 로고
    • Random or rational design? Evaluation of diverse compound subsets from chemical structure databases
    • Pötter T, Matter H. Random or rational design? Evaluation of diverse compound subsets from chemical structure databases. J Med Chem 1998, 41:478-488.
    • (1998) J Med Chem , vol.41 , pp. 478-488
    • Pötter, T.1    Matter, H.2
  • 54
    • 37249051725 scopus 로고    scopus 로고
    • Designing compound subsets: comparison of random and rational approaches using statistical simulation
    • Yeap SK, Walley RJ, Snarey M, van Hoorn WP, Mason JS. Designing compound subsets: comparison of random and rational approaches using statistical simulation. J Chem Inf Model 2007, 47:2149-2158.
    • (2007) J Chem Inf Model , vol.47 , pp. 2149-2158
    • Yeap, S.K.1    Walley, R.J.2    Snarey, M.3    van Hoorn, W.P.4    Mason, J.S.5
  • 55
    • 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 2006, 46:525-535.
    • (2006) J Chem Inf Model , vol.46 , pp. 525-535
    • Schuffenhauer, A.1    Brown, N.2    Selzer, P.3    Ertl, P.4    Jacoby, E.5
  • 56
    • 0037835585 scopus 로고    scopus 로고
    • Analysis and display of the size dependence of chemical similarity coefficients
    • Holliday JD, Salim N, Whittle M, Willett P. Analysis and display of the size dependence of chemical similarity coefficients. J Chem Inf Comp Sci 2003, 43:819-828.
    • (2003) J Chem Inf Comp Sci , vol.43 , pp. 819-828
    • Holliday, J.D.1    Salim, N.2    Whittle, M.3    Willett, P.4
  • 58
    • 0031024171 scopus 로고    scopus 로고
    • Experimental and computational approaches to estimate solubility and permeability in drug discovery and development settings
    • Lipinski CA, Lombardo F, Dominy BW, Feeney PJ. 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
  • 59
    • 0036589285 scopus 로고    scopus 로고
    • Current trends in lead discovery: are we looking for the appropriate properties?
    • Oprea TI. Current trends in lead discovery: are we looking for the appropriate properties? J Comp-Aided Mol Des 2002, 16:325-334.
    • (2002) J Comp-Aided Mol Des , vol.16 , pp. 325-334
    • Oprea, T.I.1
  • 60
    • 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 Comp Sci 2001, 41:1308-1315.
    • (2001) J Chem Inf Comp Sci , vol.41 , pp. 1308-1315
    • Oprea, T.I.1    Davis, A.M.2    Teague, S.J.3    Leeson, P.D.4
  • 61
    • 3242885550 scopus 로고    scopus 로고
    • Predictice ADMET studies, the challenges and the opportunities
    • Davis AM, Riley RJ. Predictice ADMET studies, the challenges and the opportunities. Curr Opin Chem Biol 2004, 8:378-386.
    • (2004) Curr Opin Chem Biol , vol.8 , pp. 378-386
    • Davis, A.M.1    Riley, R.J.2
  • 62
    • 33845965001 scopus 로고    scopus 로고
    • ADMET property prediction: the state of the art and current challenges
    • Gola J, Obrezanova O, Champness E, Segall M. ADMET property prediction: the state of the art and current challenges. QSAR Comb Sci 2006, 25:1172-1180.
    • (2006) QSAR Comb Sci , vol.25 , pp. 1172-1180
    • Gola, J.1    Obrezanova, O.2    Champness, E.3    Segall, M.4
  • 63
    • 0002046725 scopus 로고    scopus 로고
    • Dissimilarity-based compound selection techniques
    • Lajiness MS. Dissimilarity-based compound selection techniques. Perspect Drug Discov Des 1997, 7-8:65-84.
    • (1997) Perspect Drug Discov Des , vol.7-8 , pp. 65-84
    • Lajiness, M.S.1
  • 65
    • 33845867934 scopus 로고    scopus 로고
    • A cluster-based strategy for assessing the overlap between large chemical libraries and its application to a recent acquisition
    • Engels MFM, Gibbs AC, Jaeger EP, Verbinnen D, Lobanov VS, Agrafiotis DK. A cluster-based strategy for assessing the overlap between large chemical libraries and its application to a recent acquisition. J Chem Inf Model 2006, 46:2651-2660.
    • (2006) J Chem Inf Model , vol.46 , pp. 2651-2660
    • Engels, M.F.M.1    Gibbs, A.C.2    Jaeger, E.P.3    Verbinnen, D.4    Lobanov, V.S.5    Agrafiotis, D.K.6
  • 67
    • 0342645323 scopus 로고    scopus 로고
    • Use of structure-activity data to compare structure-based clustering methods and descriptors for use in compound selection
    • Brown RD, Martin YC. Use of structure-activity data to compare structure-based clustering methods and descriptors for use in compound selection. J Chem Inf Comp Sci 1996, 36:572-584.
    • (1996) J Chem Inf Comp Sci , vol.36 , pp. 572-584
    • Brown, R.D.1    Martin, Y.C.2
  • 68
    • 33845984006 scopus 로고    scopus 로고
    • What works and what does not: Lessons from experience in a pharmaceutical company
    • Martin YC. What works and what does not: Lessons from experience in a pharmaceutical company. QSAR Comb Sci 2006, 25:1192-1200.
    • (2006) QSAR Comb Sci , vol.25 , pp. 1192-1200
    • Martin, Y.C.1
  • 69
    • 0037068532 scopus 로고    scopus 로고
    • Do structurally similar molecules have similar biological activities
    • Martin YC, Kofron JL, Traphagen LM. Do structurally similar molecules have similar biological activities? J Med Chem 2002, 45:4350-4358.
    • (2002) J Med Chem , vol.45 , pp. 4350-4358
    • Martin, Y.C.1    Kofron, J.L.2    Traphagen, L.M.3
  • 70
    • 33746931581 scopus 로고    scopus 로고
    • On outliers and activity cliffs-why QSAR often disappoints
    • Maggiora GM. On outliers and activity cliffs-why QSAR often disappoints. J Chem Inf Model 2006, 46:1535-1535.
    • (2006) J Chem Inf Model , vol.46 , pp. 1535-1535
    • Maggiora, G.M.1
  • 71
    • 45749116266 scopus 로고    scopus 로고
    • Application of belief theory to similarity data fusion for use in analog searching and lead hopping
    • Muchmore SW, Debe DA, Metz JT, Brown SP, Martin YC, Hajduk PJ. Application of belief theory to similarity data fusion for use in analog searching and lead hopping. J Chem Inf Model 2008, 48:941-948.
    • (2008) J Chem Inf Model , vol.48 , pp. 941-948
    • Muchmore, S.W.1    Debe, D.A.2    Metz, J.T.3    Brown, S.P.4    Martin, Y.C.5    Hajduk, P.J.6


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.