메뉴 건너뛰기




Volumn 47, Issue 6, 2007, Pages 2197-2207

MolDiA: A novel molecular diversity analysis tool. 1. Principles and architecture

Author keywords

[No Author keywords available]

Indexed keywords

ALGORITHMS; DATABASE SYSTEMS; FUZZY LOGIC; MOLECULAR DYNAMICS; MOLECULAR STRUCTURE; XML;

EID: 37349061099     PISSN: 15499596     EISSN: 1549960X     Source Type: Journal    
DOI: 10.1021/ci700120v     Document Type: Article
Times cited : (4)

References (55)
  • 1
    • 0035272214 scopus 로고    scopus 로고
    • Molecular Diversity: How we Measure it? Has it Lived up to its Promise?
    • Martin, Y. C. Molecular Diversity: How we Measure it? Has it Lived up to its Promise? Il Farmaco 2001, 56, 137-139.
    • (2001) Il Farmaco , vol.56 , pp. 137-139
    • Martin, Y.C.1
  • 4
    • 30844443282 scopus 로고    scopus 로고
    • Molecular Similarity and Diversity: Concepts and Applications
    • Maldonado, A.; Petitjean, M.; Doucet, J.-P.; Fan, B. T. Molecular Similarity and Diversity: Concepts and Applications. Mol. Diversity 2006, 10, 39-79.
    • (2006) Mol. Diversity , vol.10 , pp. 39-79
    • Maldonado, A.1    Petitjean, M.2    Doucet, J.-P.3    Fan, B.T.4
  • 5
    • 0000043736 scopus 로고
    • Substructure Searching Methods: Old and New
    • Barnard, J. M. Substructure Searching Methods: Old and New. J. Chem. Inf. Comput. Sci. 1993, 33, 532-538.
    • (1993) J. Chem. Inf. Comput. Sci , vol.33 , pp. 532-538
    • Barnard, J.M.1
  • 6
    • 4043157717 scopus 로고    scopus 로고
    • Representation of the Molecular Topology of Cyclical Structures by Means of Cycle Graphs. 2. Applications to Clustering of Chemical Databases
    • Luque-Ruiz, I.; Cerruelo-Garcia, G.; Gomez-Nieto, M. A. Representation of the Molecular Topology of Cyclical Structures by Means of Cycle Graphs. 2. Applications to Clustering of Chemical Databases. J. Chem. Inf. Comput. Sci. 2004, 44, 1383-1393.
    • (2004) J. Chem. Inf. Comput. Sci , vol.44 , pp. 1383-1393
    • Luque-Ruiz, I.1    Cerruelo-Garcia, G.2    Gomez-Nieto, M.A.3
  • 7
    • 0000678442 scopus 로고
    • Graph Theoretical Ordering of Structures as a Basis for Systematic Searches for Regularities in Molecular Data
    • Randic, M.; Wilkins, C. L. Graph Theoretical Ordering of Structures as a Basis for Systematic Searches for Regularities in Molecular Data. J. Phys. Chem. 1979, 83, 1525-1540.
    • (1979) J. Phys. Chem , vol.83 , pp. 1525-1540
    • Randic, M.1    Wilkins, C.L.2
  • 8
    • 0035353652 scopus 로고    scopus 로고
    • Graph Valence Shells as Molecular Descriptors
    • Randic, M. Graph Valence Shells as Molecular Descriptors. J. Chem. Inf. Comput. Sci. 2001, 41, 627-630.
    • (2001) J. Chem. Inf. Comput. Sci , vol.41 , pp. 627-630
    • Randic, M.1
  • 10
    • 0036708522 scopus 로고    scopus 로고
    • The Maximum Common Substructure as a Molecular Depiction in a Supervised Classification Context: Experiments in Quantitative Structure/Biodegradability Relationships
    • Cuissart, B.; Touffet, F.; Cremilleux, B.; Bureau, R.; Rault, S. The Maximum Common Substructure as a Molecular Depiction in a Supervised Classification Context: Experiments in Quantitative Structure/Biodegradability Relationships. J. Chem. Inf. Comput. Sci. 2002, 42, 1043-1052.
    • (2002) J. Chem. Inf. Comput. Sci , vol.42 , pp. 1043-1052
    • Cuissart, B.1    Touffet, F.2    Cremilleux, B.3    Bureau, R.4    Rault, S.5
  • 11
    • 33751391841 scopus 로고
    • Automatic Identification of Molecular Similarity Using Reduced-Graph Representation of Chemical Structure
    • Takahashi, Y.; Sukekawa, M.; Sasaki, S. Automatic Identification of Molecular Similarity Using Reduced-Graph Representation of Chemical Structure. J. Chem. Inf. Comput. Sci. 1992, 32, 639-643.
    • (1992) J. Chem. Inf. Comput. Sci , vol.32 , pp. 639-643
    • Takahashi, Y.1    Sukekawa, M.2    Sasaki, S.3
  • 12
    • 0000145750 scopus 로고
    • Computer Storage and Retrieval of Generic Chemical Structures in Patents. 13. Reduced Graph generation
    • Gillet, V. J.; Downs, G. M.; Holliday, J. D.; Lynch, M. F.; Dethlefsen, W. Computer Storage and Retrieval of Generic Chemical Structures in Patents. 13. Reduced Graph generation. J. Chem. Inf. Comput. Sci. 1991, 31, 260-270.
    • (1991) J. Chem. Inf. Comput. Sci , vol.31 , pp. 260-270
    • Gillet, V.J.1    Downs, G.M.2    Holliday, J.D.3    Lynch, M.F.4    Dethlefsen, W.5
  • 13
    • 0002868474 scopus 로고
    • DARC topological system and computer aided design
    • Dubois, J. E.; Mercier, C.; Panaye, A. DARC topological system and computer aided design. Acta Pharm. Jugosl. 1986, 36, 135-169.
    • (1986) Acta Pharm. Jugosl , vol.36 , pp. 135-169
    • Dubois, J.E.1    Mercier, C.2    Panaye, A.3
  • 14
    • 37349044132 scopus 로고    scopus 로고
    • Dubois, J. E.; Doucet, J. P.; Panaye, A.; Fan, B. T. DARC Site Topological Correlations: Ordered Structural Descriptors and Property Evaluation. In Topological indices and related descriptors in QSAR and QSPR; Devillers, J., Balaban, T., Eds.; Gordon and Breach Sciences Publishers: Amsterdam, 1999; pp 613-673.
    • Dubois, J. E.; Doucet, J. P.; Panaye, A.; Fan, B. T. DARC Site Topological Correlations: Ordered Structural Descriptors and Property Evaluation. In Topological indices and related descriptors in QSAR and QSPR; Devillers, J., Balaban, T., Eds.; Gordon and Breach Sciences Publishers: Amsterdam, 1999; pp 613-673.
  • 15
    • 1842690601 scopus 로고    scopus 로고
    • Molecular Similarity Searching Using Atoms Environments, Information-Based Feature Selection and a Naïve Bayesian Classifier
    • Bender, A.; Mussa, H. Y.; Glen, R. C. Molecular Similarity Searching Using Atoms Environments, Information-Based Feature Selection and a Naïve Bayesian Classifier. J. Chem. Inf. Comput. Sci. 2004, 44, 170-178.
    • (2004) J. Chem. Inf. Comput. Sci , vol.44 , pp. 170-178
    • Bender, A.1    Mussa, H.Y.2    Glen, R.C.3
  • 16
    • 0001731705 scopus 로고
    • HOSE - A Novel Substructure Code
    • Bremser, W. HOSE- A Novel Substructure Code. Anal. Chem. Acta 1978, 103, 355-365.
    • (1978) Anal. Chem. Acta , vol.103 , pp. 355-365
    • Bremser, W.1
  • 18
    • 0031190291 scopus 로고    scopus 로고
    • A Method for Substructure Search by Atom-centered Multilayer Code
    • Xiao, Y.; Qiao, Y.; Zhang, J.; Lin, S.; Zhang, W. A Method for Substructure Search by Atom-centered Multilayer Code. J. Chem. Inf. Comput. Sci. 1997, 37, 701-704.
    • (1997) J. Chem. Inf. Comput. Sci , vol.37 , pp. 701-704
    • Xiao, Y.1    Qiao, Y.2    Zhang, J.3    Lin, S.4    Zhang, W.5
  • 19
    • 0036628547 scopus 로고    scopus 로고
    • Novel Methods for the Prediction of Log P, pKa and Log D
    • Xing, L.; Glen, R. C. Novel Methods for the Prediction of Log P, pKa and Log D. J. Chem. Inf. Comput. Sci. 2002, 42, 796-805.
    • (2002) J. Chem. Inf. Comput. Sci , vol.42 , pp. 796-805
    • Xing, L.1    Glen, R.C.2
  • 20
    • 0038579386 scopus 로고    scopus 로고
    • The Signature Molecular Descriptor. 1. Using Extended Valence Sequences in QSAR and QSPR studies
    • Faulon, J. L.; Visco, D. P., Jr.; Pophale, R. S. The Signature Molecular Descriptor. 1. Using Extended Valence Sequences in QSAR and QSPR studies. J. Chem. Inf. Comput. Sci. 2003, 43, 707-720.
    • (2003) J. Chem. Inf. Comput. Sci , vol.43 , pp. 707-720
    • Faulon, J.L.1    Visco Jr., D.P.2    Pophale, R.S.3
  • 21
    • 0038173400 scopus 로고    scopus 로고
    • The signature Molecular Descriptor. 2. Enumerating Molecules from their Extended Valence Sequences
    • Faulon, J. L.; Churchwell, C. J.; Visco, D. P., Jr. The signature Molecular Descriptor. 2. Enumerating Molecules from their Extended Valence Sequences. J. Chem. Inf. Comput. Sci. 2003, 43, 721-734.
    • (2003) J. Chem. Inf. Comput. Sci , vol.43 , pp. 721-734
    • Faulon, J.L.1    Churchwell, C.J.2    Visco Jr., D.P.3
  • 23
    • 0037068532 scopus 로고    scopus 로고
    • Martin, Y. C.; Kofron, J. L.; Traphagen, L. M. Do Structurally Similar Molecules have Similar Biological Activity? J. Med. Chem. 2002, 45, 4350-4358.
    • Martin, Y. C.; Kofron, J. L.; Traphagen, L. M. Do Structurally Similar Molecules have Similar Biological Activity? J. Med. Chem. 2002, 45, 4350-4358.
  • 24
    • 0024110883 scopus 로고
    • Chemical Abstracts Service Chemical Registry System. 11. Substance-Related Statistics: Update and Additions
    • Stobaugh, R. E. Chemical Abstracts Service Chemical Registry System. 11. Substance-Related Statistics: Update and Additions. J. Chem. Inf. Comput. Sci. 1988, 28, 180-187.
    • (1988) J. Chem. Inf. Comput. Sci , vol.28 , pp. 180-187
    • Stobaugh, R.E.1
  • 25
    • 0034266313 scopus 로고    scopus 로고
    • Drug-like Index: A New Approach to Measure Drug like Compounds and their Diversity
    • Xu, J.; Stevenson, J. Drug-like Index: A New Approach to Measure Drug like Compounds and their Diversity. J. Chem. Inf. Comput. Sci. 2000, 40, 1177-1187.
    • (2000) J. Chem. Inf. Comput. Sci , vol.40 , pp. 1177-1187
    • Xu, J.1    Stevenson, J.2
  • 26
    • 0036025428 scopus 로고    scopus 로고
    • The Most Common Chemical Replacements in Drug-Like Compounds
    • Sheridan, P. R. The Most Common Chemical Replacements in Drug-Like Compounds. J. Chem. Inf. Comput. Sci. 2002, 42, 103-108.
    • (2002) J. Chem. Inf. Comput. Sci , vol.42 , pp. 103-108
    • Sheridan, P.R.1
  • 27
    • 0037362041 scopus 로고    scopus 로고
    • Chemoinformatics Analysis of Organic Substituents: Identification of the Most Common Substituents, Calculation of Substituent Properties and Automatic Identification of Drug-like Bioisosteric Groups
    • Ertl, P. Chemoinformatics Analysis of Organic Substituents: Identification of the Most Common Substituents, Calculation of Substituent Properties and Automatic Identification of Drug-like Bioisosteric Groups. J. Chem. Inf. Comput. Sci. 2003, 43, 374-380.
    • (2003) J. Chem. Inf. Comput. Sci , vol.43 , pp. 374-380
    • Ertl, P.1
  • 28
    • 33748652464 scopus 로고    scopus 로고
    • Degen, J.; Rarey, M. FlexNovo: Structure-based Searching in Large Fragment Spaces. ChemMedChem 2006, 1, 854-868.
    • Degen, J.; Rarey, M. FlexNovo: Structure-based Searching in Large Fragment Spaces. ChemMedChem 2006, 1, 854-868.
  • 29
    • 33746740077 scopus 로고    scopus 로고
    • Quest for the Rings. In Silico Exploration of Ring Universe To Identify Novel Bioactive Heteroaromatic Scaffolds
    • Ertl, P.; Jelfs, S.; Mühlbacher, J.; Schuffenhauer, A.; Selzer, P. Quest for the Rings. In Silico Exploration of Ring Universe To Identify Novel Bioactive Heteroaromatic Scaffolds. J. Med. Chem. 2006, 49, 4568-4573.
    • (2006) J. Med. Chem , vol.49 , pp. 4568-4573
    • Ertl, P.1    Jelfs, S.2    Mühlbacher, J.3    Schuffenhauer, A.4    Selzer, P.5
  • 30
    • 0028253022 scopus 로고
    • Automatic Extraction of Ring Substructures from a Chemical Structure
    • Takahashi, Y. Automatic Extraction of Ring Substructures from a Chemical Structure. J. Chem. Inf. Comput. Sci. 1994, 34, 167-170.
    • (1994) J. Chem. Inf. Comput. Sci , vol.34 , pp. 167-170
    • Takahashi, Y.1
  • 31
    • 33750065863 scopus 로고
    • Automatic Structural Elucidation by C-13 NMR - DARC-EPIOS Method - Description of Progressive Elucidation by Ordered Intersection of Substructures
    • Dubois, J. E.; Carabedian, M.; Ancian, B. Automatic Structural Elucidation by C-13 NMR - DARC-EPIOS Method - Description of Progressive Elucidation by Ordered Intersection of Substructures. C. R. Hebd. Seances Acad. Sci. Ser. C 1980, 290, 383-386.
    • (1980) C. R. Hebd. Seances Acad. Sci. Ser. C , vol.290 , pp. 383-386
    • Dubois, J.E.1    Carabedian, M.2    Ancian, B.3
  • 32
    • 26844454120 scopus 로고
    • Elucidation by Progressive Intersection of Ordered Structures from Carbon-13 Nuclear Magnetic Resonance
    • Carabedian, M.; Dagane, I.; Dubois, J. E. Elucidation by Progressive Intersection of Ordered Structures from Carbon-13 Nuclear Magnetic Resonance. Anal. Chem. 1988, 60, 2186-2192.
    • (1988) Anal. Chem , vol.60 , pp. 2186-2192
    • Carabedian, M.1    Dagane, I.2    Dubois, J.E.3
  • 33
    • 37349000777 scopus 로고    scopus 로고
    • MACCS keys, BCI fingerprints, MDL keys, and Unity Fingerprints information available at http://www.mesaac.com/Fingerprint.htm, http://www.bci.gb.com/prod_fingerprint.html, http://www.daylight.com/dayhtml/ doc/theory/theory.finger.html, and http://www.tripos.com/, respectively (accessed Jul 8, 2007).
    • MACCS keys, BCI fingerprints, MDL keys, and Unity Fingerprints information available at http://www.mesaac.com/Fingerprint.htm, http://www.bci.gb.com/prod_fingerprint.html, http://www.daylight.com/dayhtml/ doc/theory/theory.finger.html, and http://www.tripos.com/, respectively (accessed Jul 8, 2007).
  • 34
    • 0042050418 scopus 로고
    • Ring perception. Application of Elimination Technique to the SSSR Search from a Connection Table. The first European conference on computational chemistry (E.GGC.1)
    • April 5
    • Fan, B. T.; Panaye, A.; Barbu, A.; Doucet, J.-P. Ring perception. Application of Elimination Technique to the SSSR Search from a Connection Table. The first European conference on computational chemistry (E.GGC.1). AIP Conference Proceedings. April 5, 1995, Vol. 330, pp 538-543.
    • (1995) AIP Conference Proceedings , vol.330 , pp. 538-543
    • Fan, B.T.1    Panaye, A.2    Barbu, A.3    Doucet, J.-P.4
  • 35
    • 37349055571 scopus 로고    scopus 로고
    • Maldonado, A. G. Diversité Moléculaire: Application au Criblage Virtuel, Corrélation avec des Propriétés Physico-chimiques. Ph.D. Thesis. University Paris 7 - Denis Diderot, France, 2006. http://ana.maldonado.free.fr/index.html (accessed Jul 8, 2007).
    • Maldonado, A. G. Diversité Moléculaire: Application au Criblage Virtuel, Corrélation avec des Propriétés Physico-chimiques. Ph.D. Thesis. University Paris 7 - Denis Diderot, France, 2006. http://ana.maldonado.free.fr/index.html (accessed Jul 8, 2007).
  • 37
    • 3242727998 scopus 로고    scopus 로고
    • Maggiora, G. M; Shanmugasundaram, V. Molecular Similarity Measures. In Methods in Molecular Biology; 275, Chemoinformatics. Concepts, Methods and Tools for Drug Discovery, Bajorath, J., Ed.; Humana Press Inc.: Totowa, NJ, 2004; pp 1-50.
    • Maggiora, G. M; Shanmugasundaram, V. Molecular Similarity Measures. In Methods in Molecular Biology; Vol. 275, Chemoinformatics. Concepts, Methods and Tools for Drug Discovery, Bajorath, J., Ed.; Humana Press Inc.: Totowa, NJ, 2004; pp 1-50.
  • 39
    • 0032572816 scopus 로고    scopus 로고
    • Sadowski, J.; Kubinyi, H. A Scoring Scheme for Discriminating Between Drugs and non Drugs. J. Med. Chem. 1998, 41, 3325-3329.
    • Sadowski, J.; Kubinyi, H. A Scoring Scheme for Discriminating Between Drugs and non Drugs. J. Med. Chem. 1998, 41, 3325-3329.
  • 40
    • 84984295338 scopus 로고
    • Effects of Standardization on Fragment-Based Measures of Structural Similarity
    • Bath, P. A.; Morris, C. A.; Willett, P. Effects of Standardization on Fragment-Based Measures of Structural Similarity. J. Chemom. 1993, 7, 543-550.
    • (1993) J. Chemom , vol.7 , pp. 543-550
    • Bath, P.A.1    Morris, C.A.2    Willett, P.3
  • 41
    • 0003551091 scopus 로고    scopus 로고
    • 4th ed, Recommendation, August 16, accessed Jul 8
    • Extensible Markup Language (XML) 1.0, 4th ed.; W3C Recommendation, August 16, 2006. http://www.w3.org/TR/REC-xml (accessed Jul 8, 2007).
    • (2006) Extensible Markup Language (XML) 1.0
  • 42
    • 85194979814 scopus 로고    scopus 로고
    • Maldonado, A.; Petitjean, M.; Doucet, J.-P.; Panaye, A.; Fan, B. T. MolDIA: XML Based System for Molecular Diversity Analysis Towards Virtual Screening and QSPR. SAR QSAR Environ. Res. 2006, 17, 11-23.
    • Maldonado, A.; Petitjean, M.; Doucet, J.-P.; Panaye, A.; Fan, B. T. MolDIA: XML Based System for Molecular Diversity Analysis Towards Virtual Screening and QSPR. SAR QSAR Environ. Res. 2006, 17, 11-23.
  • 44
    • 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, D. J.; 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
  • 45
    • 37349003573 scopus 로고    scopus 로고
    • Maldonado, A.; Doucet, J.-P.; Petitjean, M.; Fan, B. T. MolDiA: A Novel Molecular Diversity Analysis Tool. Part 2: Implementation and Performance. Manuscript in preparation.
    • Maldonado, A.; Doucet, J.-P.; Petitjean, M.; Fan, B. T. MolDiA: A Novel Molecular Diversity Analysis Tool. Part 2: Implementation and Performance. Manuscript in preparation.
  • 46
    • 1042265247 scopus 로고    scopus 로고
    • Approaches to Measure Chemical Similarity - a Review
    • Nikolova, N.; Jaworska, J. Approaches to Measure Chemical Similarity - a Review. QSAR Comb. Sci. 2003, 22, 1006-1026.
    • (2003) QSAR Comb. Sci , vol.22 , pp. 1006-1026
    • Nikolova, N.1    Jaworska, J.2
  • 49
    • 0033037957 scopus 로고    scopus 로고
    • Improved Methods for Estimating Bioconcentration/Bioaccumulation Factor from Octanol/Water Partition Coefficient
    • Meylan, W. M.; Howard, P. H.; Boethling, R. S.; Aronson, D.; Printup, H.; Gouchi, S. Improved Methods for Estimating Bioconcentration/Bioaccumulation Factor from Octanol/Water Partition Coefficient. Environ. Toxicol. Chem. 1999, 18, 664-672.
    • (1999) Environ. Toxicol. Chem , vol.18 , pp. 664-672
    • Meylan, W.M.1    Howard, P.H.2    Boethling, R.S.3    Aronson, D.4    Printup, H.5    Gouchi, S.6
  • 50
    • 0036270224 scopus 로고    scopus 로고
    • Fragmental Methods in the Design of New Compounds: Applications of the Advanced Algorithm Builder
    • Japertas, P.; Didziapetris, R.; Petrauskas, A. Fragmental Methods in the Design of New Compounds: Applications of the Advanced Algorithm Builder. QSAR 2002, 21, 23-37.
    • (2002) QSAR , vol.21 , pp. 23-37
    • Japertas, P.1    Didziapetris, R.2    Petrauskas, A.3
  • 51
    • 0342645323 scopus 로고    scopus 로고
    • Use of Structure-Activity Data to Compare Structure-Based Clustering Methods and Descriptors for Use in Compound Selection
    • Brown, R. D.; Martin, Y. C. Use of Structure-Activity Data to Compare Structure-Based Clustering Methods and Descriptors for Use in Compound Selection. J. Chem. Inf. Comput. Sci. 1996,36, 572-584.
    • (1996) J. Chem. Inf. Comput. Sci , vol.36 , pp. 572-584
    • Brown, R.D.1    Martin, Y.C.2
  • 52
    • 0029783934 scopus 로고    scopus 로고
    • Neighbourhood Behaviour: A Useful Concept for Validation of "Molecular Diversity" Descriptors
    • Patterson, D. E.; Cramer, R. D.; Ferguson, A. M.; Clark, R. D.; Weinberger, L. E. 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
  • 53
    • 0036827080 scopus 로고    scopus 로고
    • Performance of Similarity Measures in 2D Fragment-Based Similarity Searching: Comparison of Structural Descriptors and Similarity Coefficients
    • Chen, X.; Reynolds, C. H. Performance of Similarity Measures in 2D Fragment-Based Similarity Searching: Comparison of Structural Descriptors and Similarity Coefficients. J. Chem. Inf. Comput. Sci. 2002, 42, 1407-1414.
    • (2002) J. Chem. Inf. Comput. Sci , vol.42 , pp. 1407-1414
    • Chen, X.1    Reynolds, C.H.2
  • 54
    • 10044263240 scopus 로고    scopus 로고
    • Similarity to Molecules in the Training Set is a Good Discriminator for Prediction Accuracy in QSAR
    • Sheridan, R. P.; Feuston, B. P.; Maiorov, V. N.; Kearsley, S. K. Similarity to Molecules in the Training Set is a Good Discriminator for Prediction Accuracy in QSAR. J. Chem. Inf. Comput. Sci. 2004, 44, 1912-1928.
    • (2004) J. Chem. Inf. Comput. Sci , vol.44 , pp. 1912-1928
    • Sheridan, R.P.1    Feuston, B.P.2    Maiorov, V.N.3    Kearsley, S.K.4
  • 55
    • 20444404916 scopus 로고    scopus 로고
    • Assessing the Reliability of a QSAR Model's Predictions
    • He, L.; Jurs, P. C. Assessing the Reliability of a QSAR Model's Predictions. J. Mol.. Graphics Modell. 2005, 23, 503-523.
    • (2005) J. Mol.. Graphics Modell , vol.23 , pp. 503-523
    • He, L.1    Jurs, P.C.2


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.