메뉴 건너뛰기




Volumn 52, Issue 6, 2012, Pages 1607-1620

Comparative analysis of pharmacophore screening tools

Author keywords

[No Author keywords available]

Indexed keywords

BIOINFORMATICS; HYPERSONIC AERODYNAMICS;

EID: 84862848179     PISSN: 15499596     EISSN: 1549960X     Source Type: Journal    
DOI: 10.1021/ci2005274     Document Type: Article
Times cited : (92)

References (61)
  • 4
    • 79959410458 scopus 로고    scopus 로고
    • Structure-Based Design of Potent Aromatase Inhibitors by High-Throughput Docking
    • Caporuscio, F.; Rastelli, G.; Imbriano, C.; Del Rio, A. Structure-Based Design of Potent Aromatase Inhibitors by High-Throughput Docking J. Med. Chem. 2011, 54 (12) 4006-4017
    • (2011) J. Med. Chem. , vol.54 , Issue.12 , pp. 4006-4017
    • Caporuscio, F.1    Rastelli, G.2    Imbriano, C.3    Del Rio, A.4
  • 5
    • 70349768241 scopus 로고    scopus 로고
    • Docking and chemoinformatic screens for new ligands and targets
    • Kolb, P.; Ferreira, R. S.; Irwin, J. J.; Shoichet, B. K. Docking and chemoinformatic screens for new ligands and targets Curr. Opin. Chem. Biol. 2009, 20 (4) 429-436
    • (2009) Curr. Opin. Chem. Biol. , vol.20 , Issue.4 , pp. 429-436
    • Kolb, P.1    Ferreira, R.S.2    Irwin, J.J.3    Shoichet, B.K.4
  • 7
    • 74049126603 scopus 로고    scopus 로고
    • Prospective virtual screening with Ultrafast Shape Recognition: The identification of novel inhibitors of arylamine N-acetyltransferases
    • Ballester, P. J.; Westwood, I.; Laurieri, N.; Sim, E.; Richards, W. G. Prospective virtual screening with Ultrafast Shape Recognition: The identification of novel inhibitors of arylamine N-acetyltransferases J. R. Soc., Interface 2010, 7 (43) 335-342
    • (2010) J. R. Soc., Interface , vol.7 , Issue.43 , pp. 335-342
    • Ballester, P.J.1    Westwood, I.2    Laurieri, N.3    Sim, E.4    Richards, W.G.5
  • 8
    • 77950503976 scopus 로고    scopus 로고
    • Virtual screening: An endless staircase?
    • Schneider, G. Virtual screening: An endless staircase? Nat. Rev. Drug Discovery 2010, 9 (4) 273-276
    • (2010) Nat. Rev. Drug Discovery , vol.9 , Issue.4 , pp. 273-276
    • Schneider, G.1
  • 9
    • 77249106566 scopus 로고    scopus 로고
    • Three-dimensional pharmacophore methods in drug discovery
    • Leach, A. R.; Gillet, V. J.; Lewis, R. A.; Taylor, R. Three-dimensional pharmacophore methods in drug discovery J. Med. Chem. 2010, 53 (2) 539-558
    • (2010) J. Med. Chem. , vol.53 , Issue.2 , pp. 539-558
    • Leach, A.R.1    Gillet, V.J.2    Lewis, R.A.3    Taylor, R.4
  • 10
    • 77956951744 scopus 로고    scopus 로고
    • Pharmacophores in drug research
    • Langer, T. Pharmacophores in drug research Mol. Inf. 2010, 29 (6-7) 470-475
    • (2010) Mol. Inf. , vol.29 , Issue.6-7 , pp. 470-475
    • Langer, T.1
  • 11
    • 79957946803 scopus 로고    scopus 로고
    • Pharmacophore modelling: A forty year old approach and its modern synergies
    • Caporuscio, F.; Tafi, A. Pharmacophore modelling: A forty year old approach and its modern synergies Curr. Med. Chem. 2011, 18 (17) 2543-2553
    • (2011) Curr. Med. Chem. , vol.18 , Issue.17 , pp. 2543-2553
    • Caporuscio, F.1    Tafi, A.2
  • 12
    • 44349144497 scopus 로고    scopus 로고
    • Pharmacophore-based virtual screening
    • Sun, H. Pharmacophore-based virtual screening Curr. Med. Chem. 2008, 15 (10) 1018-1024
    • (2008) Curr. Med. Chem. , vol.15 , Issue.10 , pp. 1018-1024
    • Sun, H.1
  • 13
    • 79955024158 scopus 로고    scopus 로고
    • Use of large multiconformational databases with structure-based pharmacophore models for fast screening of commercial compound collections
    • [online], (), (accessed February 2, 2012).
    • Del Rio, A.; Barbosa, A.; Caporuscio, F., Use of large multiconformational databases with structure-based pharmacophore models for fast screening of commercial compound collections. J. Cheminf. [online] 2011, 3 (Suppl 1), P27, http://www.jcheminf.com/content/3/S1/P27 (accessed February 2, 2012).
    • (2011) J. Cheminf. , vol.3 , Issue.SUPPL. 1 , pp. 27
    • Del Rio, A.1    Barbosa, A.2    Caporuscio, F.3
  • 14
    • 77957894400 scopus 로고    scopus 로고
    • CoCoCo:A free suite of multiconformational chemical databases for high-throughput virtual screening purposes
    • Del Rio, A.; Barbosa, A. J.; Caporuscio, F.; Mangiatordi, G. F. CoCoCo:A free suite of multiconformational chemical databases for high-throughput virtual screening purposes Mol. BioSyst. 2010, 6 (11) 2122-2128
    • (2010) Mol. BioSyst. , vol.6 , Issue.11 , pp. 2122-2128
    • Del Rio, A.1    Barbosa, A.J.2    Caporuscio, F.3    Mangiatordi, G.F.4
  • 15
    • 13844312649 scopus 로고    scopus 로고
    • ZINC: A free database of commercially available compounds for virtual screening
    • Irwin, J. J.; Shoichet, B. K. ZINC: A free database of commercially available compounds for virtual screening J. Chem. Inf. Model. 2005, 45 (1) 177-182
    • (2005) J. Chem. Inf. Model. , vol.45 , Issue.1 , pp. 177-182
    • Irwin, J.J.1    Shoichet, B.K.2
  • 17
    • 84860288354 scopus 로고    scopus 로고
    • Freely accessible databases of commercial compounds for high-throughput virtual screenings
    • Barbosa, A. J.; Del Rio, A. Freely accessible databases of commercial compounds for high-throughput virtual screenings Curr. Top. Med. Chem. 2012, 12 (8) 866-877
    • (2012) Curr. Top. Med. Chem. , vol.12 , Issue.8 , pp. 866-877
    • Barbosa, A.J.1    Del Rio, A.2
  • 18
  • 19
    • 73449145345 scopus 로고    scopus 로고
    • Docking screens: Right for the right reasons?
    • Kolb, P.; Irwin, J. J. Docking screens: Right for the right reasons? Curr. Top. Med. Chem. 2009, 9 (9) 755-770
    • (2009) Curr. Top. Med. Chem. , vol.9 , Issue.9 , pp. 755-770
    • Kolb, P.1    Irwin, J.J.2
  • 20
    • 74949101324 scopus 로고    scopus 로고
    • Pharmacophore-based virtual screening versus docking-based virtual screening: A benchmark comparison against eight targets
    • Chen, Z.; Li, H. L.; Zhang, Q. J.; Bao, X. G.; Yu, K. Q.; Luo, X. M.; Zhu, W. L.; Jiang, H. L. Pharmacophore-based virtual screening versus docking-based virtual screening: A benchmark comparison against eight targets Acta Pharmacol. Sin. 2009, 30 (12) 1694-1708
    • (2009) Acta Pharmacol. Sin. , vol.30 , Issue.12 , pp. 1694-1708
    • Chen, Z.1    Li, H.L.2    Zhang, Q.J.3    Bao, X.G.4    Yu, K.Q.5    Luo, X.M.6    Zhu, W.L.7    Jiang, H.L.8
  • 21
    • 41349106585 scopus 로고    scopus 로고
    • Evaluation of the performance of 3D virtual screening protocols: RMSD comparisons, enrichment assessments, and decoy selection-What can we learn from earlier mistakes?
    • Kirchmair, J.; Markt, P.; Distinto, S.; Wolber, G.; Langer, T. Evaluation of the performance of 3D virtual screening protocols: RMSD comparisons, enrichment assessments, and decoy selection-What can we learn from earlier mistakes? J. Comput.-Aided Mol. Des. 2008, 22 (3-4) 213-228
    • (2008) J. Comput.-Aided Mol. Des. , vol.22 , Issue.3-4 , pp. 213-228
    • Kirchmair, J.1    Markt, P.2    Distinto, S.3    Wolber, G.4    Langer, T.5
  • 22
    • 67650077383 scopus 로고    scopus 로고
    • Influence of protonation, tautomeric, and stereoisomeric states on protein-ligand docking results
    • ten Brink, T.; Exner, T. E. Influence of protonation, tautomeric, and stereoisomeric states on protein-ligand docking results J. Chem. Inf. Model. 2009, 49 (6) 1535-1546
    • (2009) J. Chem. Inf. Model. , vol.49 , Issue.6 , pp. 1535-1546
    • Ten Brink, T.1    Exner, T.E.2
  • 23
    • 0036706746 scopus 로고    scopus 로고
    • A comparison of the pharmacophore identification programs: Catalyst, DISCO and GASP
    • Patel, Y.; Gillet, V. J.; Bravi, G.; Leach, A. R. A comparison of the pharmacophore identification programs: Catalyst, DISCO and GASP J. Comput.-Aided Mol. Des. 2002, 16 (8-9) 653-681
    • (2002) J. Comput.-Aided Mol. Des. , vol.16 , Issue.8-9 , pp. 653-681
    • Patel, Y.1    Gillet, V.J.2    Bravi, G.3    Leach, A.R.4
  • 24
    • 70349373859 scopus 로고    scopus 로고
    • Combining docking with pharmacophore filtering for improved virtual screening
    • [online], (), (accessed February 2, 2012).
    • Peach, M. L.; Nicklaus, M. C., Combining docking with pharmacophore filtering for improved virtual screening. J. Cheminf. [online] 2009, 1 (1), 6, http://www.jcheminf.com/content/1/1/6 (accessed February 2, 2012).
    • (2009) J. Cheminf. , vol.1 , Issue.1 , pp. 6
    • Peach, M.L.1    Nicklaus, M.C.2
  • 25
    • 66249097011 scopus 로고    scopus 로고
    • Large-scale application of high-throughput molecular mechanics with Poisson-Boltzmann surface area for routine physics-based scoring of protein-ligand complexes
    • Brown, S. P.; Muchmore, S. W. Large-scale application of high-throughput molecular mechanics with Poisson-Boltzmann surface area for routine physics-based scoring of protein-ligand complexes J. Med. Chem. 2009, 52 (10) 3159-3165
    • (2009) J. Med. Chem. , vol.52 , Issue.10 , pp. 3159-3165
    • Brown, S.P.1    Muchmore, S.W.2
  • 27
    • 0031466305 scopus 로고    scopus 로고
    • Cyclin-dependent kinases: Engines, clocks, and microprocessors
    • Morgan, D. O. Cyclin-dependent kinases: Engines, clocks, and microprocessors Annu. Rev. Cell Dev. Biol. 1997, 13, 261-291
    • (1997) Annu. Rev. Cell Dev. Biol. , vol.13 , pp. 261-291
    • Morgan, D.O.1
  • 28
    • 0030867582 scopus 로고    scopus 로고
    • Conservation of the Chk1 checkpoint pathway in mammals: Linkage of DNA damage to Cdk regulation through Cdc25
    • Sanchez, Y.; Wong, C.; Thoma, R. S.; Richman, R.; Wu, Z.; Piwnica-Worms, H.; Elledge, S. J. Conservation of the Chk1 checkpoint pathway in mammals: Linkage of DNA damage to Cdk regulation through Cdc25 Science 1997, 277 (5331) 1497-1501
    • (1997) Science , vol.277 , Issue.5331 , pp. 1497-1501
    • Sanchez, Y.1    Wong, C.2    Thoma, R.S.3    Richman, R.4    Wu, Z.5    Piwnica-Worms, H.6    Elledge, S.J.7
  • 30
    • 0030788411 scopus 로고    scopus 로고
    • The urokinase-type plasminogen activator system in cancer metastasis: A review
    • Andreasen, P. A.; Kjoller, L.; Christensen, L.; Duffy, M. J. The urokinase-type plasminogen activator system in cancer metastasis: A review Int. J. Cancer 1997, 72 (1) 1-22
    • (1997) Int. J. Cancer , vol.72 , Issue.1 , pp. 1-22
    • Andreasen, P.A.1    Kjoller, L.2    Christensen, L.3    Duffy, M.J.4
  • 32
    • 84862892201 scopus 로고    scopus 로고
    • Tripos: St. Louis, MO.
    • Sybyl X; Tripos:: St. Louis, MO.
    • Sybyl X
  • 33
    • 84862893842 scopus 로고    scopus 로고
    • version 2.1107; Schrödinger, LLC: Portland, OR.
    • Epik, version 2.1107; Schrödinger, LLC: Portland, OR, 2011.
    • (2011) Epik
  • 34
    • 4444275159 scopus 로고    scopus 로고
    • Fuzzy pharmacophore models from molecular alignments for correlation-vector-based virtual screening
    • Renner, S.; Schneider, G. Fuzzy pharmacophore models from molecular alignments for correlation-vector-based virtual screening J. Med. Chem. 2004, 47 (19) 4653-4664
    • (2004) J. Med. Chem. , vol.47 , Issue.19 , pp. 4653-4664
    • Renner, S.1    Schneider, G.2
  • 35
    • 84862837483 scopus 로고    scopus 로고
    • (accessed date February 2, 2012)
    • CoCoCo Database. http://www.cococo-database.it (accessed date February 2, 2012)
    • CoCoCo Database
  • 36
    • 0000462999 scopus 로고    scopus 로고
    • Comparison of 2D fingerprint types and hierarchy level selection methods for structural grouping using Ward's clustering
    • Wild, D. J.; Blankley, C. J. Comparison of 2D fingerprint types and hierarchy level selection methods for structural grouping using Ward's clustering J. Chem. Inf. Comput. Sci. 2000, 40 (1) 155-162
    • (2000) J. Chem. Inf. Comput. Sci. , vol.40 , Issue.1 , pp. 155-162
    • Wild, D.J.1    Blankley, C.J.2
  • 37
    • 84862857545 scopus 로고    scopus 로고
    • (accessed date February 2, 2012)
    • ChEMBL. https://www.ebi.ac.uk/chembldb/ (accessed date February 2, 2012)
    • ChEMBL
  • 38
    • 61749093196 scopus 로고    scopus 로고
    • ChEMBL. An interview with John Overington, team leader, chemogenomics at the European Bioinformatics Institute Outstation of the European Molecular Biology Laboratory (EMBL-EBI)
    • Warr, W. ChEMBL. An interview with John Overington, team leader, chemogenomics at the European Bioinformatics Institute Outstation of the European Molecular Biology Laboratory (EMBL-EBI) J. Comput.-Aided Mol. Des. 2009, 23 (4) 195-198
    • (2009) J. Comput.-Aided Mol. Des. , vol.23 , Issue.4 , pp. 195-198
    • Warr, W.1
  • 39
    • 65349136650 scopus 로고    scopus 로고
    • Maximum unbiased validation (MUV) data sets for virtual screening based on PubChem bioactivity data
    • Rohrer, S. G.; Baumann, K. Maximum unbiased validation (MUV) data sets for virtual screening based on PubChem bioactivity data J. Chem. Inf. Model. 2009, 49 (2) 169-184
    • (2009) J. Chem. Inf. Model. , vol.49 , Issue.2 , pp. 169-184
    • Rohrer, S.G.1    Baumann, K.2
  • 40
    • 84862897462 scopus 로고    scopus 로고
    • Datasets for Virtual Screening. (accessed date February 2, 2012)
    • Maximum Unbiased Validation (MUV), Datasets for Virtual Screening. http://www.pharmchem.tu-bs.de/lehre/baumann/MUV.html (accessed date February 2, 2012)
    • Maximum Unbiased Validation (MUV)
  • 41
    • 77951987154 scopus 로고    scopus 로고
    • ConfGen: A conformational search method for efficient generation of bioactive conformers
    • Watts, K. S.; Dalal, P.; Murphy, R. B.; Sherman, W.; Friesner, R. A.; Shelley, J. C. ConfGen: A conformational search method for efficient generation of bioactive conformers J. Chem. Inf. Model. 2010, 50 (4) 534-546
    • (2010) J. Chem. Inf. Model. , vol.50 , Issue.4 , pp. 534-546
    • Watts, K.S.1    Dalal, P.2    Murphy, R.B.3    Sherman, W.4    Friesner, R.A.5    Shelley, J.C.6
  • 42
    • 52049125711 scopus 로고    scopus 로고
    • Pharao: Pharmacophore alignment and optimization
    • Taminau, J.; Thijs, G.; De Winter, H. Pharao: pharmacophore alignment and optimization J. Mol. Graphics Modell. 2008, 27 (2) 161-169
    • (2008) J. Mol. Graphics Modell. , vol.27 , Issue.2 , pp. 161-169
    • Taminau, J.1    Thijs, G.2    De Winter, H.3
  • 43
    • 84884671366 scopus 로고    scopus 로고
    • (accessed date February 2, 2012).
    • Landrum, G. RDkit. http://rdkit.org (accessed date February 2, 2012).
    • RDkit
    • Landrum, G.1
  • 44
    • 84862906356 scopus 로고    scopus 로고
    • Accelrys Inc. (accessed date Feb 2, 2012).
    • Accelrys Inc. http://accelrys.com (accessed date Feb 2, 2012).
  • 45
    • 79959746008 scopus 로고    scopus 로고
    • Pharmer: Efficient and exact pharmacophore search
    • Koes, D. R.; Camacho, C. J. Pharmer: Efficient and exact pharmacophore search J. Chem. Inf. Model. 2011, 51 (6) 1307-1314
    • (2011) J. Chem. Inf. Model. , vol.51 , Issue.6 , pp. 1307-1314
    • Koes, D.R.1    Camacho, C.J.2
  • 47
    • 84862897463 scopus 로고    scopus 로고
    • Chemical Computing Group. (accessed date February 2, 2012).
    • Chemical Computing Group. http://www.chemcomp.com (accessed date February 2, 2012).
  • 48
    • 13844320566 scopus 로고    scopus 로고
    • LigandScout: 3-D pharmacophores derived from protein-bound ligands and their use as virtual screening filters
    • Wolber, G.; Langer, T. LigandScout: 3-D pharmacophores derived from protein-bound ligands and their use as virtual screening filters J. Chem. Inf. Model. 2004, 45 (1) 160-169
    • (2004) J. Chem. Inf. Model. , vol.45 , Issue.1 , pp. 160-169
    • Wolber, G.1    Langer, T.2
  • 49
    • 84862906357 scopus 로고    scopus 로고
    • Phase, version 3.3; Schrödinger, LLC: Portland, OR, USA.
    • Phase, version 3.3; Schrödinger, LLC: Portland, OR, USA, 2011.
    • (2011)
  • 50
    • 41349106542 scopus 로고    scopus 로고
    • Recommendations for evaluation of computational methods
    • Jain, A. N.; Nicholls, A. Recommendations for evaluation of computational methods J. Comput.-Aided Mol. Des. 2008, 22 (3-4) 133-139
    • (2008) J. Comput.-Aided Mol. Des. , vol.22 , Issue.3-4 , pp. 133-139
    • Jain, A.N.1    Nicholls, A.2
  • 51
    • 34250839505 scopus 로고    scopus 로고
    • Conformational sampling of bioactive molecules: A comparative study
    • Agrafiotis, D. K.; Gibbs, A. C.; Zhu, F.; Izrailev, S.; Martin, E. Conformational sampling of bioactive molecules: A comparative study J. Chem. Inf. Model. 2007, 47 (3) 1067-1086
    • (2007) J. Chem. Inf. Model. , vol.47 , Issue.3 , pp. 1067-1086
    • Agrafiotis, D.K.1    Gibbs, A.C.2    Zhu, F.3    Izrailev, S.4    Martin, E.5
  • 52
    • 70350501158 scopus 로고    scopus 로고
    • Conformational sampling for large-scale virtual screening: Accuracy versus ensemble size
    • Griewel, A.; Kayser, O.; Schlosser, J.; Rarey, M. Conformational sampling for large-scale virtual screening: accuracy versus ensemble size J. Chem. Inf. Model. 2009, 49 (10) 2303-2311
    • (2009) J. Chem. Inf. Model. , vol.49 , Issue.10 , pp. 2303-2311
    • Griewel, A.1    Kayser, O.2    Schlosser, J.3    Rarey, M.4
  • 53
    • 56149110450 scopus 로고    scopus 로고
    • Towards more accurate pharmacophore modeling: Multicomplex-based comprehensive pharmacophore map and most-frequent-feature pharmacophore model of CDK2
    • Zou, J.; Xie, H. Z.; Yang, S. Y.; Chen, J. J.; Ren, J. X.; Wei, Y. Q. Towards more accurate pharmacophore modeling: Multicomplex-based comprehensive pharmacophore map and most-frequent-feature pharmacophore model of CDK2 J. Mol. Graphics Modell. 2008, 27 (4) 430-438
    • (2008) J. Mol. Graphics Modell. , vol.27 , Issue.4 , pp. 430-438
    • Zou, J.1    Xie, H.Z.2    Yang, S.Y.3    Chen, J.J.4    Ren, J.X.5    Wei, Y.Q.6
  • 54
    • 77955096202 scopus 로고    scopus 로고
    • Structure-based and shape-complemented pharmacophore modeling for the discovery of novel checkpoint kinase 1 inhibitors
    • Chen, X. M.; Lu, T.; Lu, S.; Li, H. F.; Yuan, H. L.; Ran, T.; Liu, H. C.; Chen, Y. D. Structure-based and shape-complemented pharmacophore modeling for the discovery of novel checkpoint kinase 1 inhibitors J. Mol. Model. 2010, 16 (7) 1195-1204
    • (2010) J. Mol. Model. , vol.16 , Issue.7 , pp. 1195-1204
    • Chen, X.M.1    Lu, T.2    Lu, S.3    Li, H.F.4    Yuan, H.L.5    Ran, T.6    Liu, H.C.7    Chen, Y.D.8
  • 55
    • 34247362854 scopus 로고    scopus 로고
    • PTP1B as a drug target: Recent developments in PTP1B inhibitor discovery
    • Zhang, S.; Zhang, Z. Y. PTP1B as a drug target: Recent developments in PTP1B inhibitor discovery Drug Discovery Today 2007, 12 (9-10) 373-381
    • (2007) Drug Discovery Today , vol.12 , Issue.9-10 , pp. 373-381
    • Zhang, S.1    Zhang, Z.Y.2
  • 56
    • 84862846215 scopus 로고    scopus 로고
    • Urokinase inhibitor design based on pharmacophore model derived from diverse classes of inhibitors
    • [online], (accessed February 2, 2012)
    • Shui, L.; Bharatham, N.; Bharatham, K.; Lee, K. W., Urokinase inhibitor design based on pharmacophore model derived from diverse classes of inhibitors. Interdiscip. Bio Cent. [online] 2009, http://www.ibc7.org/article/e-archive-v. php?sid=67 (accessed February 2, 2012)
    • (2009) Interdiscip. Bio Cent.
    • Shui, L.1    Bharatham, N.2    Bharatham, K.3    Lee, K.W.4
  • 57
    • 37649009919 scopus 로고    scopus 로고
    • Molecule-pharmacophore superpositioning and pattern matching in computational drug design
    • Wolber, G.; Seidel, T.; Bendix, F.; Langer, T. Molecule-pharmacophore superpositioning and pattern matching in computational drug design Drug Discovery Today 2008, 13 (1-2) 23-29
    • (2008) Drug Discovery Today , vol.13 , Issue.1-2 , pp. 23-29
    • Wolber, G.1    Seidel, T.2    Bendix, F.3    Langer, T.4
  • 58
    • 78049422919 scopus 로고    scopus 로고
    • One concept, three implementations of 3D pharmacophore-based virtual screening: Distinct coverage of chemical search space
    • Spitzer, G. M.; Heiss, M.; Mangold, M.; Markt, P.; Kirchmair, J.; Wolber, G.; Liedl, K. R. One concept, three implementations of 3D pharmacophore-based virtual screening: Distinct coverage of chemical search space J. Chem. Inf. Model. 2010, 50 (7) 1241-1247
    • (2010) J. Chem. Inf. Model. , vol.50 , Issue.7 , pp. 1241-1247
    • Spitzer, G.M.1    Heiss, M.2    Mangold, M.3    Markt, P.4    Kirchmair, J.5    Wolber, G.6    Liedl, K.R.7
  • 59
    • 0038825237 scopus 로고    scopus 로고
    • Stochastic proximity embedding
    • Agrafiotis, D. K. Stochastic proximity embedding J. Comput. Chem. 2003, 24 (10) 1215-1221
    • (2003) J. Comput. Chem. , vol.24 , Issue.10 , pp. 1215-1221
    • Agrafiotis, D.K.1
  • 60
    • 0037059052 scopus 로고    scopus 로고
    • A self-organizing principle for learning nonlinear manifolds
    • Agrafiotis, D. K.; Xu, H. A self-organizing principle for learning nonlinear manifolds Proc. Natl. Acad. Sci. U.S.A. 2002, 99 (25) 15869-15872
    • (2002) Proc. Natl. Acad. Sci. U.S.A. , vol.99 , Issue.25 , pp. 15869-15872
    • Agrafiotis, D.K.1    Xu, H.2
  • 61
    • 84862906360 scopus 로고    scopus 로고
    • BCI Fingerprints. Barnard Chemical Information Ltd. (accessed date February 2, 2012).
    • BCI Fingerprints. Barnard Chemical Information Ltd.. http://www.bci1. demon.co.uk/ (accessed date February 2, 2012).


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.