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Volumn 41, Issue 3-6, 2001, Pages 1367-1387

Estimation of Molecular Similarity Based on 4D-QSAR Analysis: Formalism and Validation

Author keywords

[No Author keywords available]

Indexed keywords

ALGORITHMS; AMINO ACIDS; DATA REDUCTION; HYDROGEN BONDS;

EID: 0035470284     PISSN: 00952338     EISSN: None     Source Type: Journal    
DOI: 10.1021/ci0100090     Document Type: Article
Times cited : (67)

References (27)
  • 1
    • 0034254984 scopus 로고    scopus 로고
    • Information theory, atoms in molecules and molecular similaritypp
    • Nalewajski, R. F.; Parr, R. G. Information theory, atoms in molecules and molecular similaritypp. Proc. Natl. Acad. Sci. U.S.A. - Paper Edition 2000, 97(16), 8879-9225.
    • (2000) Proc. Natl. Acad. Sci. U.S.A. - Paper Edition , vol.97 , Issue.16 , pp. 8879-9225
    • Nalewajski, R.F.1    Parr, R.G.2
  • 2
    • 0033249915 scopus 로고    scopus 로고
    • Chemical Diversity Approach for Evaluating Mechanistic Relatedness among Toxicological Phenomena
    • Pollack, N.; Cunningham, A. R.; Klopman, G.; Rosenkranz, H. S. Chemical Diversity Approach for Evaluating Mechanistic Relatedness among Toxicological Phenomena. SAR QSAR Environ. Res. 1999, 10-(6), 533-544.
    • (1999) SAR QSAR Environ. Res. , vol.10 , Issue.6 , pp. 533-544
    • Pollack, N.1    Cunningham, A.R.2    Klopman, G.3    Rosenkranz, H.S.4
  • 3
    • 0346159269 scopus 로고    scopus 로고
    • Chemical Diversity Exploration and Combinatorial Chemistry in Drug Discovery
    • Xu, J. Chemical Diversity Exploration and Combinatorial Chemistry in Drug Discovery. Prog. Chem. -Beijing 1999, 11(3), 286-299.
    • (1999) Prog. Chem. -Beijing , vol.11 , Issue.3 , pp. 286-299
    • Xu, J.1
  • 4
    • 0001471334 scopus 로고    scopus 로고
    • Quasi-orthogonal basis sets of molecular graph descriptors as a chemical diversity measure
    • Ivanciuc, O.; Taraviras, S. L.; Cabrol-Bass, D. Quasi-orthogonal basis sets of molecular graph descriptors as a chemical diversity measure. J. Chem. Inf. Computer Sci. 2000, 40(1), 126-134.
    • (2000) J. Chem. Inf. Computer Sci. , vol.40 , Issue.1 , pp. 126-134
    • Ivanciuc, O.1    Taraviras, S.L.2    Cabrol-Bass, D.3
  • 5
    • 0000338194 scopus 로고    scopus 로고
    • Quantum Molecular Similarity. 1. BCP Space
    • Popelier, L. A. Quantum Molecular Similarity. 1. BCP Space. J. Phys. Chem. A 1999, 103(15), 2883-2890.
    • (1999) J. Phys. Chem. A , vol.103 , Issue.15 , pp. 2883-2890
    • Popelier, L.A.1
  • 6
    • 0033968062 scopus 로고    scopus 로고
    • Chemoinformatics - similarity and diversity in chemical libraries
    • Willett, P. Chemoinformatics - similarity and diversity in chemical libraries. Curr. Opin. Biotech. 2000, 11(1), 85-88.
    • (2000) Curr. Opin. Biotech. , vol.11 , Issue.1 , pp. 85-88
    • Willett, P.1
  • 8
    • 0030551656 scopus 로고    scopus 로고
    • Volumes of restricted minkowski sums and the free analogue of the entropy power inequality
    • Szarek, S. J.; Voiculescu, D. Volumes of restricted minkowski sums and the free analogue of the entropy power inequality. Comm. Math. Phys. 1996, 178(3), 563-570.
    • (1996) Comm. Math. Phys. , vol.178 , Issue.3 , pp. 563-570
    • Szarek, S.J.1    Voiculescu, D.2
  • 9
    • 0034275729 scopus 로고    scopus 로고
    • Clustering of a molecular dynamics trajectory with a hamming distance
    • Gabarro-Arpa, J.; Revilla, R. Clustering of a molecular dynamics trajectory with a hamming distance. Computers Chem. 2000, 24(6), 693-698.
    • (2000) Computers Chem. , vol.24 , Issue.6 , pp. 693-698
    • Gabarro-Arpa, J.1    Revilla, R.2
  • 10
    • 0002960718 scopus 로고    scopus 로고
    • New perspectives in lead generation II: Evaluating molecular diversity
    • Ashton, M. J.; Jaye, M. C.; Mason, J. S. New perspectives in lead generation II: evaluating molecular diversity. Drug Discovery Today 1996, 1, 71-78.
    • (1996) Drug Discovery Today , vol.1 , pp. 71-78
    • Ashton, M.J.1    Jaye, M.C.2    Mason, J.S.3
  • 11
    • 0000892020 scopus 로고    scopus 로고
    • Clustering of large databases of compounds: Using MDL keys as structural descriptors
    • McGregor, M. J.; Pallai, P. V. Clustering of large databases of compounds: using MDL keys as structural descriptors. J. Chem. Inf. Comput. Sci. 1997, 37, 443-448.
    • (1997) J. Chem. Inf. Comput. Sci. , vol.37 , pp. 443-448
    • McGregor, M.J.1    Pallai, P.V.2
  • 12
    • 0033529045 scopus 로고    scopus 로고
    • SQ: A program for rapidly producing pharmacophorically relevant molecular superpositions
    • Miller M. M.; Sheridan, R. F.; Kearsley, S. K. SQ: a program for rapidly producing pharmacophorically relevant molecular superpositions. J. Med. Chem. 1999, 42, 1505-1514.
    • (1999) J. Med. Chem. , vol.42 , pp. 1505-1514
    • Miller, M.M.1    Sheridan, R.F.2    Kearsley, S.K.3
  • 13
    • 0000465937 scopus 로고    scopus 로고
    • Diversity profiling and design using 3D pharmacophores: Pharmacophore-derived queries (PDQ)
    • (a) Pickett, S. D.; Mason, J. S.; McLay, I. M. 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
  • 14
    • 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
    • (b) Mason, J.D.; Morize, I.; Menard, P. R.; Cheney, D. L.; Hulme, C.; Labaudiniere, R. L. 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.D.1    Morize, I.2    Menard, P.R.3    Cheney, D.L.4    Hulme, C.5    Labaudiniere, R.L.6
  • 15
    • 0029977466 scopus 로고    scopus 로고
    • Comparative molecular field moment analysis (CoMMA)
    • (a) Silverman, B. D.; Platt, D. E. Comparative molecular field moment analysis (CoMMA). J. Med. Chem. 1996, 39, 2129-2140.
    • (1996) J. Med. Chem. , vol.39 , pp. 2129-2140
    • Silverman, B.D.1    Platt, D.E.2
  • 16
    • 0011983262 scopus 로고    scopus 로고
    • Three-dimensional moments of molecules
    • (b) Silverman, B. D. Three-dimensional moments of molecules. J. Chem. Inf. Comput. Sci. 2000, 40, 1470-1476.
    • (2000) J. Chem. Inf. Comput. Sci. , vol.40 , pp. 1470-1476
    • Silverman, B.D.1
  • 17
    • 0033598416 scopus 로고    scopus 로고
    • Prospective identification of biologically active structures by topomer shape similarity searching
    • Cramer, R. D.; Poss, M. A.; Hermsmeier, M. A.; Caufield, T. J.; Kowala, M. C.; Valentine, M. T.; Prospective identification of biologically active structures by topomer shape similarity searching. J. Med. Chem. 1999, 42, 3919-3933.
    • (1999) J. Med. Chem. , vol.42 , pp. 3919-3933
    • Cramer, R.D.1    Poss, M.A.2    Hermsmeier, M.A.3    Caufield, T.J.4    Kowala, M.C.5    Valentine, M.T.6
  • 18
    • 0033952257 scopus 로고    scopus 로고
    • Extraction of pharmacophore information from high-throughput screens
    • (a) Hopfinger, A. J.; Duca, J. S. Extraction of pharmacophore information from high-throughput screens. Curr. Opin. Biotech. 2000, 11(1), 97-103.
    • (2000) Curr. Opin. Biotech. , vol.11 , Issue.1 , pp. 97-103
    • Hopfinger, A.J.1    Duca, J.S.2
  • 20
    • 0004180556 scopus 로고    scopus 로고
    • The Chem21 Group, Inc.: 1780 Wilson Dr., Lake forest. IL
    • Doherty, D. C. MOLSIM User's Guide; The Chem21 Group, Inc.: 1780 Wilson Dr., Lake forest. IL, 1997.
    • (1997) MOLSIM User's Guide
    • Doherty, D.C.1
  • 22
    • 0032161105 scopus 로고    scopus 로고
    • Four-dimensional quantitative structure-activity relationship analysis of a series of interphenylene 7-oxabicycloheptane oxazole thromboxane A2 receptor antagonists
    • Albuquerque, M. G.; Hopfinger, A. J.; Barreiro, E. J.; deAlencastro, R. B. Four-dimensional quantitative structure-activity relationship analysis of a series of interphenylene 7-oxabicycloheptane oxazole thromboxane A2 receptor antagonists. J. Chem. Inf. Comput. Sci. 1998, 38, 925-938.
    • (1998) J. Chem. Inf. Comput. Sci. , vol.38 , pp. 925-938
    • Albuquerque, M.G.1    Hopfinger, A.J.2    Barreiro, E.J.3    DeAlencastro, R.B.4
  • 23
    • 0000481924 scopus 로고    scopus 로고
    • Prediction of ligand-receptor binding free energy by 4D-QSAR analysis: Application to a set of glucose inhibitors of glycogen phosphorylase
    • Venkatarangan, P.; Hopfinger, A. J. Prediction of ligand-receptor binding free energy by 4D-QSAR analysis: application to a set of glucose inhibitors of glycogen phosphorylase. J Chem. Inf. Comput. Sci. 1999, 39, 1141-1150.
    • (1999) J Chem. Inf. Comput. Sci. , vol.39 , pp. 1141-1150
    • Venkatarangan, P.1    Hopfinger, A.J.2
  • 24
    • 0001609280 scopus 로고    scopus 로고
    • Construction of a Virtual high throughput screen by 4D-QSAR analysis: Application to a combinatorial library of glucose inhibitors of glycogen phosphorylase b
    • Hopfinger, A. J.; Reaka, A. Venkatarangan, P.; Duca, J. S.; Wang S. Construction of a Virtual high throughput screen by 4D-QSAR analysis: application to a combinatorial library of glucose inhibitors of glycogen phosphorylase b. J. Chem. Inf. Comput. Sci. 1999, 39, 1151-1160.
    • (1999) J. Chem. Inf. Comput. Sci. , vol.39 , pp. 1151-1160
    • Hopfinger, A.J.1    Reaka, A.2    Venkatarangan, P.3    Duca, J.S.4    Wang, S.5
  • 26
    • 0012004912 scopus 로고    scopus 로고
    • Libraries to leads: Which molecules should we make?
    • June 15-16, Boston, MA
    • (a) Phelan, J. C. Libraries to leads: which molecules should we make? Cheminformatics Symp. 1998, June 15-16, Boston, MA.
    • (1998) Cheminformatics Symp.
    • Phelan, J.C.1
  • 27
    • 0033552902 scopus 로고    scopus 로고
    • Icepick: A flexible surface-based system for molecular diversity
    • (b) Mount, J.; Ruppert, J.; Welsh, W.; Jain, A. N.; 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    Welsh, W.3    Jain, A.N.4


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.