메뉴 건너뛰기




Volumn 48, Issue 5, 2005, Pages 1638-1648

A general method for exploiting QSAR models in lead optimization

Author keywords

[No Author keywords available]

Indexed keywords

HISTAMINE H3 RECEPTOR ANTAGONIST;

EID: 14944350238     PISSN: 00222623     EISSN: None     Source Type: Journal    
DOI: 10.1021/jm049228d     Document Type: Article
Times cited : (68)

References (39)
  • 1
    • 0031024171 scopus 로고    scopus 로고
    • Experimental and computational approaches to estimate solubility and permeability in drug discovery and development settings
    • Lipinski, C. A.; Lombardo, F.; Dominy, B. W.; Feeney, P. J. 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
  • 2
    • 0026459988 scopus 로고
    • Drug design by machine learning: The use of inductive logic programming to model the structure-activity relationships of trimethoprim analogues binding to dihydrofolate reductase
    • King, R.; Muggleton, S.; Lewis, R. A.; Sternberg, M. J. E. Drug design by machine learning: The use of inductive logic programming to model the structure-activity relationships of trimethoprim analogues binding to dihydrofolate reductase. Proc. Nat. Acad. Sci. U.S.A. 1992, 89, 11322-11326.
    • (1992) Proc. Nat. Acad. Sci. U.S.A. , vol.89 , pp. 11322-11326
    • King, R.1    Muggleton, S.2    Lewis, R.A.3    Sternberg, M.J.E.4
  • 3
    • 0037122709 scopus 로고    scopus 로고
    • New approach to pharmacophore mapping and QSAR analysis using inductive logic programming. Application to thermolysin inhibitors and glycogen phosphorylase b inhibitors
    • Marchand-Geneste, N.; Watson, K. A.; Alsberg, B. K.; King, R. D. New Approach to Pharmacophore Mapping and QSAR Analysis Using Inductive Logic Programming. Application to Thermolysin Inhibitors and Glycogen Phosphorylase b Inhibitors. J. Med. Chem. 2002, 45, 399-409.
    • (2002) J. Med. Chem. , vol.45 , pp. 399-409
    • Marchand-Geneste, N.1    Watson, K.A.2    Alsberg, B.K.3    King, R.D.4
  • 4
    • 12044255753 scopus 로고
    • Scales of solute hydrogen-bonding: Their construction and application to physicochemical and biochemical processes
    • Abraham, M. H. Scales of solute hydrogen-bonding: Their construction and application to physicochemical and biochemical processes. Chem. Soc. Rev. 1993, 22, 73-83.
    • (1993) Chem. Soc. Rev. , vol.22 , pp. 73-83
    • Abraham, M.H.1
  • 5
    • 0032109698 scopus 로고    scopus 로고
    • Evaluation of quantitative structure-activity relationship methods for large-scale prediction of chemicals binding to the estrogen receptor
    • Tong, W.; Lowis, D. R.; Perkins, R.; Chen, Y.; Welsh, W. J.; Goddette, D. W.; Heritage, T. W.; Sheehan, D. M. Evaluation of quantitative structure-activity relationship methods for large-scale prediction of chemicals binding to the estrogen receptor. J. Chem. Inf. Comput. Sci. 1998, 38, 669-677.
    • (1998) J. Chem. Inf. Comput. Sci. , vol.38 , pp. 669-677
    • Tong, W.1    Lowis, D.R.2    Perkins, R.3    Chen, Y.4    Welsh, W.J.5    Goddette, D.W.6    Heritage, T.W.7    Sheehan, D.M.8
  • 7
    • 14944340924 scopus 로고    scopus 로고
    • Cerius2, available from Accelrys Inc
    • Cerius2, available from Accelrys Inc.
  • 8
    • 14944366187 scopus 로고    scopus 로고
    • THINK, available from Treweren Consultants
    • THINK, available from Treweren Consultants; www.treweren. com.
  • 9
    • 0031133147 scopus 로고    scopus 로고
    • Similarity measures for rational set selection and analysis of combinatorial libraries: The Diverse Property-Derived (DPD) approach
    • Lewis, R. A.; Mason, J. S.; McLay, I. M. 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
  • 11
    • 0037439447 scopus 로고    scopus 로고
    • Nonleadlikeness and leadlikeness in biochemical screening
    • Rishton, G. M. Nonleadlikeness and leadlikeness in biochemical screening. Drug Discovery Today 2002, 8, 86-96.
    • (2002) Drug Discovery Today , vol.8 , pp. 86-96
    • Rishton, G.M.1
  • 12
    • 0031232030 scopus 로고    scopus 로고
    • Experimental designs for selecting molecules from large chemical databases
    • Higgs, R. E.; Bemis, K. G.; Watson, I. A.; Wikel, J. H. Experimental Designs for Selecting Molecules from Large Chemical Databases. J. Chem. Inf. Comput. Sci. 1997, 37, 861-870.
    • (1997) J. Chem. Inf. Comput. Sci. , vol.37 , pp. 861-870
    • Higgs, R.E.1    Bemis, K.G.2    Watson, I.A.3    Wikel, J.H.4
  • 14
    • 0042700257 scopus 로고    scopus 로고
    • Development of a method for evaluating drug-likeness and ease of synthesis using a data set in which compounds are assigned scores based on chemists' intuition
    • Takaoka, Y.; Endo, Y.; Yamanobe, S.; Kakinuma, H.; Okubo, T.; Shimazaki, Y.; Ota, T.; Sumiya, S.; Yoshikawa, K. Development of a method for evaluating drug-likeness and ease of synthesis using a data set in which compounds are assigned scores based on chemists' intuition. J. Chem. Inf. Comput. Sci. 2003, 43, 1269-1275.
    • (2003) J. Chem. Inf. Comput. Sci. , vol.43 , pp. 1269-1275
    • Takaoka, Y.1    Endo, Y.2    Yamanobe, S.3    Kakinuma, H.4    Okubo, T.5    Shimazaki, Y.6    Ota, T.7    Sumiya, S.8    Yoshikawa, K.9
  • 16
    • 0011520759 scopus 로고    scopus 로고
    • Molecular variations based on isosteric replacements
    • Wermuth, C. G., Ed.; Academic Press
    • Wermuth, C. G. Molecular variations based on isosteric replacements. In Practice of Medicinal Chemistry; Wermuth, C. G., Ed.; Academic Press: 1996; pp 202-237.
    • (1996) Practice of Medicinal Chemistry , pp. 202-237
    • Wermuth, C.G.1
  • 17
    • 0034676310 scopus 로고    scopus 로고
    • Carbonic anhydrase inhibitors: Perfluoroalkyl/Aryl-Substituted derivatives of aromatic/heterocyclic sulfonamides as topical intraocular pressure-lowering agents with prolonged duration of action
    • Scozzafava, A.; Menabuoni, L.; Mincione, F.; Briganti, F.; Mincione, G.; Supuran, C. T. Carbonic Anhydrase Inhibitors: Perfluoroalkyl/Aryl-Substituted Derivatives of Aromatic/Heterocyclic Sulfonamides as Topical Intraocular Pressure-Lowering Agents with Prolonged Duration of Action. J. Med. Chem. 2000, 43, 4542-4551.
    • (2000) J. Med. Chem. , vol.43 , pp. 4542-4551
    • Scozzafava, A.1    Menabuoni, L.2    Mincione, F.3    Briganti, F.4    Mincione, G.5    Supuran, C.T.6
  • 18
    • 0036025427 scopus 로고    scopus 로고
    • Development of quantitative structure-activity relationship and classification models for a set of carbonic anhydrase inhibitors
    • Mattioni, B. E.; Jurs, P. C. Development of Quantitative Structure-Activity Relationship and Classification Models for a Set of Carbonic Anhydrase Inhibitors. J. Chem. Inf. Comput. Sci. 2002, 42, 94-102.
    • (2002) J. Chem. Inf. Comput. Sci. , vol.42 , pp. 94-102
    • Mattioni, B.E.1    Jurs, P.C.2
  • 19
    • 14944354443 scopus 로고    scopus 로고
    • Corina, available from Molecular Networks GmbH
    • Corina, available from Molecular Networks GmbH. www. mol-net.de
  • 21
    • 14944344332 scopus 로고    scopus 로고
    • Available from Daylight Chemical Information Systems, Inc
    • Available from Daylight Chemical Information Systems, Inc. www.daylight.com
  • 23
    • 0242417538 scopus 로고    scopus 로고
    • Novel nonimidazole histamine H3 receptor antagonists: 1-(4-(Phenoxymethyl)-benzyl)piperidines and related compounds
    • Miko, T.; Ligneau, X.; Pertz, H. H.; Ganellin, C. R.; Arrang, J.-M.; Schwartz, J.-C.; Schunack, W.; Stark, H. Novel Nonimidazole Histamine H3 Receptor Antagonists: 1-(4-(Phenoxymethyl)-benzyl)piperidines and Related Compounds. J. Med. Chem. 2003, 46, 1523-1530.
    • (2003) J. Med. Chem. , vol.46 , pp. 1523-1530
    • Miko, T.1    Ligneau, X.2    Pertz, H.H.3    Ganellin, C.R.4    Arrang, J.-M.5    Schwartz, J.-C.6    Schunack, W.7    Stark, H.8
  • 24
    • 0029275225 scopus 로고
    • Evolutionary design of molecules with desired properties using the genetic algorithm
    • Venkatasubramanian, V.; Chan, K.; Caruthers, J. M. Evolutionary design of molecules with desired properties using the genetic algorithm. J. Chem. Inf. Comput. Sci. 1995, 35, 188-195.
    • (1995) J. Chem. Inf. Comput. Sci. , vol.35 , pp. 188-195
    • Venkatasubramanian, V.1    Chan, K.2    Caruthers, J.M.3
  • 25
    • 0029271228 scopus 로고
    • Using a genetic algorithm to suggest combinatorial libraries
    • Sheridan, R. P.; Kearsley, S. K. Using a Genetic Algorithm To Suggest Combinatorial Libraries. J. Chem. Inf. Comput. Sci. 1995, 35, 310-320.
    • (1995) J. Chem. Inf. Comput. Sci. , vol.35 , pp. 310-320
    • Sheridan, R.P.1    Kearsley, S.K.2
  • 26
    • 0008115997 scopus 로고    scopus 로고
    • Diversity in very large libraries
    • Dean, P. M., Lewis R. A., Eds.; Kluwer
    • Weber, L.; Almstetter, M. Diversity in very large libraries. In Molecular Diversity in Drug Design; Dean, P. M., Lewis R. A., Eds.; Kluwer: 1999; pp 93-114.
    • (1999) Molecular Diversity in Drug Design , pp. 93-114
    • Weber, L.1    Almstetter, M.2
  • 27
    • 0013490610 scopus 로고
    • Inverse problem in QSAR/QSPR studies for the case of topological indices characterizing molecular shape (Kier indices)
    • Skvortsova, M. I.; Baskin, I. I.; Slovokhotova, O. L.; Palyulin, V. A.; Zefirov, N. S. Inverse problem in QSAR/QSPR studies for the case of topological indices characterizing molecular shape (Kier indices). J. Chem. Inf. Comput. Sci. 1993, 33, 3, 630-63.
    • (1993) J. Chem. Inf. Comput. Sci. , vol.33 , Issue.3 , pp. 630-663
    • Skvortsova, M.I.1    Baskin, I.I.2    Slovokhotova, O.L.3    Palyulin, V.A.4    Zefirov, N.S.5
  • 28
    • 0027769667 scopus 로고
    • The generation of molecular structures from a graph-based QSAR equation
    • Kier, L. B.; Hall, L. H. The generation of molecular structures from a graph-based QSAR equation. Quant. Struct.-Act. Relat. 1993, 12, 383-388.
    • (1993) Quant. Struct.-Act. Relat. , vol.12 , pp. 383-388
    • Kier, L.B.1    Hall, L.H.2
  • 29
    • 0028496793 scopus 로고
    • Computer generation of vertex degree sets for chemical graphs from a number of vertices and rings
    • Hall, L. H.; Fisk, J. B. Computer generation of vertex degree sets for chemical graphs from a number of vertices and rings. J. Chem. Inf. Comput. Sci. 1904, 34, 5, 1184-1189.
    • (1904) J. Chem. Inf. Comput. Sci. , vol.34 , Issue.5 , pp. 1184-1189
    • Hall, L.H.1    Fisk, J.B.2
  • 30
    • 0000756775 scopus 로고    scopus 로고
    • Simulated annealing construction of molecular graphs with required properties
    • Kvasnicka, V.; Pospichal, J. Simulated annealing construction of molecular graphs with required properties. J. Chem. Inf. Comput. Sci. 1996, 36, 6, 516-526.
    • (1996) J. Chem. Inf. Comput. Sci. , vol.36 , Issue.6 , pp. 516-526
    • Kvasnicka, V.1    Pospichal, J.2
  • 31
    • 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
  • 32
    • 0038173400 scopus 로고    scopus 로고
    • The signature molecular descriptor. 2. Enumerating molecules from their extended valences sequences
    • Faulon, J.-L.; Churchwell, C. J.; Visco, D. P., Jr. The signature molecular descriptor. 2. Enumerating molecules from their extended valences 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
  • 33
    • 14944376091 scopus 로고    scopus 로고
    • Method and Apparatus for Designing Molecules with Desired Properties by Evolving Successive Populations. U.S. Patent No. 5,434,796, 1995
    • Weininger, D. Method and Apparatus for Designing Molecules with Desired Properties by Evolving Successive Populations. U.S. Patent No. 5,434,796, 1995.
    • Weininger, D.1
  • 34
    • 0037838701 scopus 로고    scopus 로고
    • Improving opportunities for regulatory acceptance of QSARs: The importance of model domain, uncertainty, validity and predictability
    • Walker, J. D.; Carlsen, L.; Jaworska, J. Improving opportunities for regulatory acceptance of QSARs: The importance of model domain, uncertainty, validity and predictability. Quant. Struct.-Act. Relat. 2003, 22, 346-350.
    • (2003) Quant. Struct.-Act. Relat. , vol.22 , pp. 346-350
    • Walker, J.D.1    Carlsen, L.2    Jaworska, J.3
  • 35
    • 0028480283 scopus 로고
    • Novelty detection and neural network validation
    • Bishop, C. M. Novelty detection and neural network validation. IEEE. Proc.-Vis. Image Signal Process 1994, 141, 217-222.
    • (1994) IEEE. Proc.-Vis. Image Signal Process , vol.141 , pp. 217-222
    • Bishop, C.M.1
  • 36
    • 0037161596 scopus 로고    scopus 로고
    • An algorithm-directed two-component library synthesized via solid-phase methodology yielding potent and orally bioavailable p38 MAP kinase inhibitors
    • McKenna, J. M.; Halley, F.; Souness, J. E.; McLay, I. M.; Pickett, S. D.; Collis, A. J.; Page, K.; Ahmed, I. An algorithm-directed two-component library synthesized via solid-phase methodology yielding potent and orally bioavailable p38 MAP kinase inhibitors. J. Med. Chem. 2002, 45, 2173-2184.
    • (2002) J. Med. Chem. , vol.45 , pp. 2173-2184
    • McKenna, J.M.1    Halley, F.2    Souness, J.E.3    McLay, I.M.4    Pickett, S.D.5    Collis, A.J.6    Page, K.7    Ahmed, I.8
  • 38
    • 14944365129 scopus 로고    scopus 로고
    • EA-inventor
    • EA-inventor, available from www.optive.com
  • 39
    • 2942700379 scopus 로고    scopus 로고
    • A graph-based genetic algorithm and its application to the multiobjective evolution of median molecules
    • Brown, N.; McKay, B.; Gilardoni, F.; Gasteiger, J. A graph-based genetic algorithm and its application to the multiobjective evolution of median molecules. J. Chem. Inf. Comput. Sci. 2004, 44, 1079-1087.
    • (2004) J. Chem. Inf. Comput. Sci. , vol.44 , pp. 1079-1087
    • Brown, N.1    McKay, B.2    Gilardoni, F.3    Gasteiger, J.4


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.