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Volumn 55, Issue 8, 2015, Pages 1509-1516

Similarity Mapplet: Interactive Visualization of the Directory of Useful Decoys and ChEMBL in High Dimensional Chemical Spaces

Author keywords

[No Author keywords available]

Indexed keywords

MOLECULES; NEAREST NEIGHBOR SEARCH; QUANTUM THEORY;

EID: 84940187309     PISSN: 15499596     EISSN: 1549960X     Source Type: Journal    
DOI: 10.1021/acs.jcim.5b00182     Document Type: Article
Times cited : (27)

References (62)
  • 2
    • 84866241579 scopus 로고    scopus 로고
    • Early Phase Drug Discovery: Cheminformatics and Computational Techniques in Identifying Lead Series
    • Duffy, B. C.; Zhu, L.; Decornez, H.; Kitchen, D. B. Early Phase Drug Discovery: Cheminformatics and Computational Techniques in Identifying Lead Series Bioorg. Med. Chem. 2012, 20, 5324-5342 10.1016/j.bmc.2012.04.062
    • (2012) Bioorg. Med. Chem. , vol.20 , pp. 5324-5342
    • Duffy, B.C.1    Zhu, L.2    Decornez, H.3    Kitchen, D.B.4
  • 3
    • 84907943686 scopus 로고    scopus 로고
    • Polypharmacology: Challenges and Opportunities in Drug Discovery
    • Anighoro, A.; Bajorath, J.; Rastelli, G. Polypharmacology: Challenges and Opportunities in Drug Discovery J. Med. Chem. 2014, 57, 7874-7887 10.1021/jm5006463
    • (2014) J. Med. Chem. , vol.57 , pp. 7874-7887
    • Anighoro, A.1    Bajorath, J.2    Rastelli, G.3
  • 4
    • 84855378749 scopus 로고    scopus 로고
    • Identifying and Characterizing Promiscuous Targets: Implications for Virtual Screening
    • Perez-Nueno, V. I.; Ritchie, D. W. Identifying and Characterizing Promiscuous Targets: Implications for Virtual Screening Expert Opin. Drug Discovery 2012, 7, 1-17 10.1517/17460441.2011.632406
    • (2012) Expert Opin. Drug Discovery , vol.7 , pp. 1-17
    • Perez-Nueno, V.I.1    Ritchie, D.W.2
  • 6
    • 84898653013 scopus 로고    scopus 로고
    • Multi-Objective Molecular De Novo Design by Adaptive Fragment Prioritization
    • Reutlinger, M.; Rodrigues, T.; Schneider, P.; Schneider, G. Multi-Objective Molecular De Novo Design by Adaptive Fragment Prioritization Angew. Chem., Int. Ed. 2014, 53, 4244-4248 10.1002/anie.201310864
    • (2014) Angew. Chem., Int. Ed. , vol.53 , pp. 4244-4248
    • Reutlinger, M.1    Rodrigues, T.2    Schneider, P.3    Schneider, G.4
  • 7
    • 1542633999 scopus 로고    scopus 로고
    • Novel Software Tools for Chemical Diversity
    • Pearlman, R. S.; Smith, K. M. Novel Software Tools for Chemical Diversity Perspect. Drug Discovery Des. 1998, 9-11, 339-353 10.1023/A:1027232610247
    • (1998) Perspect. Drug Discovery Des. , vol.9-11 , pp. 339-353
    • Pearlman, R.S.1    Smith, K.M.2
  • 8
    • 0042202919 scopus 로고    scopus 로고
    • Chemography: The Art of Navigating in Chemical Space
    • Oprea, T. I.; Gottfries, J. Chemography: The Art of Navigating in Chemical Space J. Comb. Chem. 2001, 3, 157-166 10.1021/cc0000388
    • (2001) J. Comb. Chem. , vol.3 , pp. 157-166
    • Oprea, T.I.1    Gottfries, J.2
  • 9
    • 0037348892 scopus 로고    scopus 로고
    • Molspace: A Computer Desktop Tool for Visualization of Massive Molecular Data
    • Takahashi, Y.; Konji, M.; Fujishima, S. Molspace: A Computer Desktop Tool for Visualization of Massive Molecular Data J. Mol. Graphics Modell. 2003, 21, 333-339 10.1016/S1093-3263(02)00180-8
    • (2003) J. Mol. Graphics Modell. , vol.21 , pp. 333-339
    • Takahashi, Y.1    Konji, M.2    Fujishima, S.3
  • 11
    • 33847207834 scopus 로고    scopus 로고
    • Molecular Similarity Analysis in Virtual Screening: Foundations, Limitations and Novel Approaches
    • Eckert, H.; Bajorath, J. Molecular Similarity Analysis in Virtual Screening: Foundations, Limitations and Novel Approaches Drug Discovery Today 2007, 12, 225-233 10.1016/j.drudis.2007.01.011
    • (2007) Drug Discovery Today , vol.12 , pp. 225-233
    • Eckert, H.1    Bajorath, J.2
  • 12
    • 35348970306 scopus 로고    scopus 로고
    • A Similarity-Based Data-Fusion Approach to the Visual Characterization and Comparison of Compound Databases
    • Medina-Franco, J. L.; Maggiora, G. M.; Giulianotti, M. A.; Pinilla, C.; Houghten, R. A. A Similarity-Based Data-Fusion Approach to the Visual Characterization and Comparison of Compound Databases Chem. Biol. Drug Des. 2007, 70, 393-412 10.1111/j.1747-0285.2007.00579.x
    • (2007) Chem. Biol. Drug Des. , vol.70 , pp. 393-412
    • Medina-Franco, J.L.1    Maggiora, G.M.2    Giulianotti, M.A.3    Pinilla, C.4    Houghten, R.A.5
  • 15
  • 16
    • 66149148225 scopus 로고    scopus 로고
    • Chemoinformatic Analysis of Combinatorial Libraries, Drugs, Natural Products, and Molecular Libraries Small Molecule Repository
    • Singh, N.; Guha, R.; Giulianotti, M. A.; Pinilla, C.; Houghten, R. A.; Medina-Franco, J. L. Chemoinformatic Analysis of Combinatorial Libraries, Drugs, Natural Products, and Molecular Libraries Small Molecule Repository J. Chem. Inf. Model. 2009, 49, 1010-1024 10.1021/ci800426u
    • (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
  • 18
    • 77952552641 scopus 로고    scopus 로고
    • Cheminformatics Approaches to Analyze Diversity in Compound Screening Libraries
    • Akella, L. B.; DeCaprio, D. Cheminformatics Approaches to Analyze Diversity in Compound Screening Libraries Curr. Opin. Chem. Biol. 2010, 14, 325-330 10.1016/j.cbpa.2010.03.017
    • (2010) Curr. Opin. Chem. Biol. , vol.14 , pp. 325-330
    • Akella, L.B.1    DeCaprio, D.2
  • 19
    • 77649220192 scopus 로고    scopus 로고
    • Current Trends in Ligand-Based Virtual Screening: Molecular Representations, Data Mining Methods, New Application Areas, and Performance Evaluation
    • Geppert, H.; Vogt, M.; Bajorath, J. Current Trends in Ligand-Based Virtual Screening: Molecular Representations, Data Mining Methods, New Application Areas, and Performance Evaluation J. Chem. Inf. Model. 2010, 50, 205-216 10.1021/ci900419k
    • (2010) J. Chem. Inf. Model. , vol.50 , pp. 205-216
    • Geppert, H.1    Vogt, M.2    Bajorath, J.3
  • 21
    • 80051986700 scopus 로고    scopus 로고
    • Visual Characterization and Diversity Quantification of Chemical Libraries: 1. Creation of Delimited Reference Chemical Subspaces
    • Le Guilloux, V.; Colliandre, L.; Bourg, S. p.; Guénegou, G.; Dubois-Chevalier, J.; Morin-Allory, L. Visual Characterization and Diversity Quantification of Chemical Libraries: 1. Creation of Delimited Reference Chemical Subspaces J. Chem. Inf. Model. 2011, 51, 1762-1774 10.1021/ci200051r
    • (2011) J. Chem. Inf. Model. , vol.51 , pp. 1762-1774
    • Le Guilloux, V.1    Colliandre, L.2    Bourg, S.P.3    Guénegou, G.4    Dubois-Chevalier, J.5    Morin-Allory, L.6
  • 24
    • 80053327464 scopus 로고    scopus 로고
    • Multitarget Structure-Activity Relationships Characterized by Activity-Difference Maps and Consensus Similarity Measure
    • Medina-Franco, J. L.; Yongye, A. B.; Pérez-Villanueva, J.; Houghten, R. A.; Martínez-Mayorga, K. Multitarget Structure-Activity Relationships Characterized by Activity-Difference Maps and Consensus Similarity Measure J. Chem. Inf. Model. 2011, 51, 2427-2439 10.1021/ci200281v
    • (2011) J. Chem. Inf. Model. , vol.51 , pp. 2427-2439
    • Medina-Franco, J.L.1    Yongye, A.B.2    Pérez-Villanueva, J.3    Houghten, R.A.4    Martínez-Mayorga, K.5
  • 26
    • 84863535840 scopus 로고    scopus 로고
    • Chemoinformatic Approaches for Inhibitors of DNA Methyltransferases: Comprehensive Characterization of Screening Libraries
    • Yoo, J.; Medina-Franco, J. Chemoinformatic Approaches for Inhibitors of DNA Methyltransferases: Comprehensive Characterization of Screening Libraries Comput. Mol. Biosci. 2011, 1, 7-16 10.4236/cmb.2011.11002
    • (2011) Comput. Mol. Biosci. , vol.1 , pp. 7-16
    • Yoo, J.1    Medina-Franco, J.2
  • 27
    • 80053612415 scopus 로고    scopus 로고
    • Self-Organizing Maps for in Silico Screening and Data Visualization
    • Digles, D.; Ecker, G. F. Self-Organizing Maps for in Silico Screening and Data Visualization Mol. Inf. 2011, 30, 838-846 10.1002/minf.201100082
    • (2011) Mol. Inf. , vol.30 , pp. 838-846
    • Digles, D.1    Ecker, G.F.2
  • 28
    • 84862702252 scopus 로고    scopus 로고
    • Ches-Mapper - Chemical Space Mapping and Visualization in 3D
    • Gutlein, M.; Karwath, A.; Kramer, S. Ches-Mapper-Chemical Space Mapping and Visualization in 3D J. Cheminf. 2012, 4, 7 10.1186/1758-2946-4-7
    • (2012) J. Cheminf. , vol.4 , pp. 7
    • Gutlein, M.1    Karwath, A.2    Kramer, S.3
  • 29
    • 84867481889 scopus 로고    scopus 로고
    • The Molecule Cloud - Compact Visualization of Large Collections of Molecules
    • Ertl, P.; Rohde, B. The Molecule Cloud-Compact Visualization of Large Collections of Molecules J. Cheminf. 2012, 4, 12 10.1186/1758-2946-4-12
    • (2012) J. Cheminf. , vol.4 , pp. 12
    • Ertl, P.1    Rohde, B.2
  • 30
    • 84863825873 scopus 로고    scopus 로고
    • Charting, Navigating, and Populating Natural Product Chemical Space for Drug Discovery
    • Lachance, H.; Wetzel, S.; Kumar, K.; Waldmann, H. Charting, Navigating, and Populating Natural Product Chemical Space for Drug Discovery J. Med. Chem. 2012, 55, 5989-6001 10.1021/jm300288g
    • (2012) J. Med. Chem. , vol.55 , pp. 5989-6001
    • Lachance, H.1    Wetzel, S.2    Kumar, K.3    Waldmann, H.4
  • 31
    • 84884479588 scopus 로고    scopus 로고
    • Progress in the Visualization and Mining of Chemical and Target Spaces
    • Medina-Franco, J. L.; Aguayo-Ortiz, R. Progress in the Visualization and Mining of Chemical and Target Spaces Mol. Inf. 2013, 32, 942-953 10.1002/minf.201300041
    • (2013) Mol. Inf. , vol.32 , pp. 942-953
    • Medina-Franco, J.L.1    Aguayo-Ortiz, R.2
  • 33
    • 84921689992 scopus 로고    scopus 로고
    • Chemical Data Visualization and Analysis with Incremental Generative Topographic Mapping: Big Data Challenge
    • Gaspar, H. A.; Baskin, I. I.; Marcou, G.; Horvath, D.; Varnek, A. Chemical Data Visualization and Analysis with Incremental Generative Topographic Mapping: Big Data Challenge J. Chem. Inf. Model. 2014, 55, 84-94 10.1021/ci500575y
    • (2014) J. Chem. Inf. Model. , vol.55 , pp. 84-94
    • Gaspar, H.A.1    Baskin, I.I.2    Marcou, G.3    Horvath, D.4    Varnek, A.5
  • 34
    • 84899101876 scopus 로고    scopus 로고
    • Molpher: A Software Framework for Systematic Chemical Space Exploration
    • Hoksza, D.; Skoda, P.; Vorsilak, M.; Svozil, D. Molpher: A Software Framework for Systematic Chemical Space Exploration J. Cheminf. 2014, 6, 7 10.1186/1758-2946-6-7
    • (2014) J. Cheminf. , vol.6 , pp. 7
    • Hoksza, D.1    Skoda, P.2    Vorsilak, M.3    Svozil, D.4
  • 37
    • 84925393362 scopus 로고    scopus 로고
    • The Chemical Space Project
    • Reymond, J. L. The Chemical Space Project Acc. Chem. Res. 2015, 48, 722-730 10.1021/ar500432k
    • (2015) Acc. Chem. Res. , vol.48 , pp. 722-730
    • Reymond, J.L.1
  • 38
    • 84923328756 scopus 로고    scopus 로고
    • Datawarrior: An Open-Source Program for Chemistry Aware Data Visualization and Analysis
    • Sander, T.; Freyss, J.; von Korff, M.; Rufener, C. Datawarrior: An Open-Source Program for Chemistry Aware Data Visualization and Analysis J. Chem. Inf. Model. 2015, 55, 460-473 10.1021/ci500588j
    • (2015) J. Chem. Inf. Model. , vol.55 , pp. 460-473
    • Sander, T.1    Freyss, J.2    Von Korff, M.3    Rufener, C.4
  • 39
    • 84874409460 scopus 로고    scopus 로고
    • Mqn-Mapplet: Visualization of Chemical Space with Interactive Maps of Drugbank, Chembl, Pubchem, GDB-11, and GDB-13
    • Awale, M.; van Deursen, R.; Reymond, J. L. Mqn-Mapplet: Visualization of Chemical Space with Interactive Maps of Drugbank, Chembl, Pubchem, GDB-11, and GDB-13 J. Chem. Inf. Model. 2013, 53, 509-518 10.1021/ci300513m
    • (2013) J. Chem. Inf. Model. , vol.53 , pp. 509-518
    • Awale, M.1    Van Deursen, R.2    Reymond, J.L.3
  • 40
    • 84883244424 scopus 로고    scopus 로고
    • SMIfp (SMILES Fingerprint) Chemical Space for Virtual Screening and Visualization of Large Databases of Organic Molecules
    • Schwartz, J.; Awale, M.; Reymond, J. L. SMIfp (SMILES Fingerprint) Chemical Space for Virtual Screening and Visualization of Large Databases of Organic Molecules J. Chem. Inf. Model. 2013, 53, 1979-1989 10.1021/ci400206h
    • (2013) J. Chem. Inf. Model. , vol.53 , pp. 1979-1989
    • Schwartz, J.1    Awale, M.2    Reymond, J.L.3
  • 41
    • 84866355546 scopus 로고    scopus 로고
    • Exploring Chemical Space for Drug Discovery Using the Chemical Universe Database
    • Reymond, J. L.; Awale, M. Exploring Chemical Space for Drug Discovery Using the Chemical Universe Database ACS Chem. Neurosci. 2012, 3, 649-657 10.1021/cn3000422
    • (2012) ACS Chem. Neurosci. , vol.3 , pp. 649-657
    • Reymond, J.L.1    Awale, M.2
  • 42
    • 73449097831 scopus 로고    scopus 로고
    • Classification of Organic Molecules by Molecular Quantum Numbers
    • Nguyen, K. T.; Blum, L. C.; van Deursen, R.; Reymond, J.-L. Classification of Organic Molecules by Molecular Quantum Numbers ChemMedChem 2009, 4, 1803-1805 10.1002/cmdc.200900317
    • (2009) ChemMedChem , vol.4 , pp. 1803-1805
    • Nguyen, K.T.1    Blum, L.C.2    Van Deursen, R.3    Reymond, J.-L.4
  • 44
    • 84866240584 scopus 로고    scopus 로고
    • Cluster Analysis of the Drugbank Chemical Space Using Molecular Quantum Numbers
    • Awale, M.; Reymond, J. L. Cluster Analysis of the Drugbank Chemical Space Using Molecular Quantum Numbers Bioorg. Med. Chem. 2012, 20, 5372-5378 10.1016/j.bmc.2012.03.017
    • (2012) Bioorg. Med. Chem. , vol.20 , pp. 5372-5378
    • Awale, M.1    Reymond, J.L.2
  • 45
    • 84902118826 scopus 로고    scopus 로고
    • Expanding the Fragrance Chemical Space for Virtual Screening
    • Ruddigkeit, L.; Awale, M.; Reymond, J. L. Expanding the Fragrance Chemical Space for Virtual Screening J. Cheminf. 2014, 6, 27 10.1186/1758-2946-6-27
    • (2014) J. Cheminf. , vol.6 , pp. 27
    • Ruddigkeit, L.1    Awale, M.2    Reymond, J.L.3
  • 46
    • 80955180074 scopus 로고    scopus 로고
    • Visualisation and Subsets of the Chemical Universe Database GDB-13 for Virtual Screening
    • Blum, L. C.; van Deursen, R.; Reymond, J. L. Visualisation and Subsets of the Chemical Universe Database GDB-13 for Virtual Screening J. Comput.-Aided Mol. Des. 2011, 25, 637-647 10.1007/s10822-011-9436-y
    • (2011) J. Comput.-Aided Mol. Des. , vol.25 , pp. 637-647
    • Blum, L.C.1    Van Deursen, R.2    Reymond, J.L.3
  • 47
    • 84873036431 scopus 로고    scopus 로고
    • Visualization and Virtual Screening of the Chemical Universe Database GDB-17
    • Ruddigkeit, L.; Blum, L. C.; Reymond, J. L. Visualization and Virtual Screening of the Chemical Universe Database GDB-17 J. Chem. Inf. Model. 2013, 53, 56-65 10.1021/ci300535x
    • (2013) J. Chem. Inf. Model. , vol.53 , pp. 56-65
    • Ruddigkeit, L.1    Blum, L.C.2    Reymond, J.L.3
  • 48
    • 33751392562 scopus 로고
    • Molecular Substructure Similarity Searching: Efficient Retrieval in Two-Dimensional Structure Databases
    • Hagadone, T. R. Molecular Substructure Similarity Searching: Efficient Retrieval in Two-Dimensional Structure Databases J. Chem. Inf. Model. 1992, 32, 515-521 10.1021/ci00009a019
    • (1992) J. Chem. Inf. Model. , vol.32 , pp. 515-521
    • Hagadone, T.R.1
  • 49
    • 77952772341 scopus 로고    scopus 로고
    • Extended-Connectivity Fingerprints
    • Rogers, D.; Hahn, M. Extended-Connectivity Fingerprints J. Chem. Inf. Model. 2010, 50, 742-754 10.1021/ci100050t
    • (2010) J. Chem. Inf. Model. , vol.50 , pp. 742-754
    • Rogers, D.1    Hahn, M.2
  • 50
    • 0029030747 scopus 로고
    • Molecular Similarity Matrices and Quantitative Structure-Activity Relationships: A Case Study with Methodological Implications
    • Benigni, R.; Cotta-Ramusino, M.; Giorgi, F.; Gallo, G. Molecular Similarity Matrices and Quantitative Structure-Activity Relationships: A Case Study with Methodological Implications J. Med. Chem. 1995, 38, 629-635 10.1021/jm00004a009
    • (1995) J. Med. Chem. , vol.38 , pp. 629-635
    • Benigni, R.1    Cotta-Ramusino, M.2    Giorgi, F.3    Gallo, G.4
  • 51
    • 0032474873 scopus 로고    scopus 로고
    • Three-Dimensional Quantitative Similarity-Activity Relationships (3D QSIAR) from Seal Similarity Matrices
    • Kubinyi, H.; Hamprecht, F. A.; Mietzner, T. Three-Dimensional Quantitative Similarity-Activity Relationships (3D QSIAR) from Seal Similarity Matrices J. Med. Chem. 1998, 41, 2553-2564 10.1021/jm970732a
    • (1998) J. Med. Chem. , vol.41 , pp. 2553-2564
    • Kubinyi, H.1    Hamprecht, F.A.2    Mietzner, T.3
  • 52
    • 0037499662 scopus 로고    scopus 로고
    • Similarity Based SAR (SIBAR) as Tool for Early Adme Profiling
    • Klein, C.; Kaiser, D.; Kopp, S.; Chiba, P.; Ecker, G. F. Similarity Based SAR (SIBAR) as Tool for Early Adme Profiling J. Comput.-Aided Mol. Des. 2002, 16, 785-793 10.1023/A:1023828527638
    • (2002) J. Comput.-Aided Mol. Des. , vol.16 , pp. 785-793
    • Klein, C.1    Kaiser, D.2    Kopp, S.3    Chiba, P.4    Ecker, G.F.5
  • 53
    • 34547653848 scopus 로고    scopus 로고
    • Molecular Basis Sets - A General Similarity-Based Approach for Representing Chemical Spaces
    • Raghavendra, A. S.; Maggiora, G. M. Molecular Basis Sets-a General Similarity-Based Approach for Representing Chemical Spaces J. Chem. Inf. Model. 2007, 47, 1328-1240 10.1021/ci600552n
    • (2007) J. Chem. Inf. Model. , vol.47 , pp. 1328-1240
    • Raghavendra, A.S.1    Maggiora, G.M.2
  • 54
    • 0842334647 scopus 로고    scopus 로고
    • Mapping Taxonomic Space: An Overview of the Road Map to the Second Edition of Bergey's Manual of Systematic Bacteriology
    • Garrity, G. M.; Lilburn, T. G. Mapping Taxonomic Space: An Overview of the Road Map to the Second Edition of Bergey's Manual of Systematic Bacteriology WFCC Newsl. 2002, 35, 5-15
    • (2002) WFCC Newsl. , vol.35 , pp. 5-15
    • Garrity, G.M.1    Lilburn, T.G.2
  • 57
    • 84864264343 scopus 로고    scopus 로고
    • Directory of Useful Decoys, Enhanced (DUD-E): Better Ligands and Decoys for Better Benchmarking
    • Mysinger, M. M.; Carchia, M.; Irwin, J. J.; Shoichet, B. K. Directory of Useful Decoys, Enhanced (DUD-E): Better Ligands and Decoys for Better Benchmarking J. Med. Chem. 2012, 55, 6582-6594 10.1021/jm300687e
    • (2012) J. Med. Chem. , vol.55 , pp. 6582-6594
    • Mysinger, M.M.1    Carchia, M.2    Irwin, J.J.3    Shoichet, B.K.4
  • 58
    • 84904994758 scopus 로고    scopus 로고
    • Atom Pair 2D-Fingerprints Perceive 3D-Molecular Shape and Pharmacophores for Very Fast Virtual Screening of Zinc and GDB-17
    • Awale, M.; Reymond, J. L. Atom Pair 2D-Fingerprints Perceive 3D-Molecular Shape and Pharmacophores for Very Fast Virtual Screening of Zinc and GDB-17 J. Chem. Inf. Model. 2014, 54, 1892-1897 10.1021/ci500232g
    • (2014) J. Chem. Inf. Model. , vol.54 , pp. 1892-1897
    • Awale, M.1    Reymond, J.L.2
  • 59
    • 84924421317 scopus 로고    scopus 로고
    • Stereoselective Virtual Screening of the Zinc Database Using Atom Pair 3D-Fingerprints
    • Awale, M.; Jin, X.; Reymond, J. L. Stereoselective Virtual Screening of the Zinc Database Using Atom Pair 3D-Fingerprints J. Cheminf. 2015, 7, 3 10.1186/s13321-014-0051-5
    • (2015) J. Cheminf. , vol.7 , pp. 3
    • Awale, M.1    Jin, X.2    Reymond, J.L.3
  • 60
    • 84904793989 scopus 로고    scopus 로고
    • A Multi-Fingerprint Browser for the Zinc Database
    • Awale, M.; Reymond, J. L. A Multi-Fingerprint Browser for the Zinc Database Nucleic Acids Res. 2014, 42, W234-W239 10.1093/nar/gku379
    • (2014) Nucleic Acids Res. , vol.42 , pp. 234-W239
    • Awale, M.1    Reymond, J.L.2
  • 61
    • 66249099177 scopus 로고    scopus 로고
    • Comparison of Nonbinary Similarity Coefficients for Similarity Searching, Clustering and Compound Selection
    • Khalifa, A. A.; Haranczyk, M.; Holliday, J. Comparison of Nonbinary Similarity Coefficients for Similarity Searching, Clustering and Compound Selection J. Chem. Inf. Model. 2009, 49, 1193-1201 10.1021/ci8004644
    • (2009) J. Chem. Inf. Model. , vol.49 , pp. 1193-1201
    • Khalifa, A.A.1    Haranczyk, M.2    Holliday, J.3
  • 62
    • 84938936405 scopus 로고    scopus 로고
    • Euclidean Chemical Spaces from Molecular Fingerprints: Hamming Distance and Hempel's Ravens
    • Martin, E.; Cao, E. Euclidean Chemical Spaces from Molecular Fingerprints: Hamming Distance and Hempel's Ravens J. Comput.-Aided Mol. Des. 2015, 29, 387-395 10.1007/s10822-014-9819-y
    • (2015) J. Comput.-Aided Mol. Des. , vol.29 , pp. 387-395
    • Martin, E.1    Cao, E.2


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