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Volumn 42, Issue 5, 2002, Pages 1256-1262

Selecting screening candidates for kinase and G protein-coupled receptor targets using neural networks

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EID: 0036708537     PISSN: 00952338     EISSN: None     Source Type: Journal    
DOI: 10.1021/ci020267c     Document Type: Article
Times cited : (72)

References (62)
  • 1
    • 0035369725 scopus 로고    scopus 로고
    • Miniaturized HTS Technologies - uHTS
    • Wölcke, J.; Ullmann, D. Miniaturized HTS Technologies - uHTS. Drug Discov. Today 2001, 6, 637-646.
    • (2001) Drug Discov. Today , vol.6 , pp. 637-646
    • Wölcke, J.1    Ullmann, D.2
  • 2
    • 0036007197 scopus 로고    scopus 로고
    • Combinatorial chemistry: 20 Years on
    • Furka, A. Combinatorial Chemistry: 20 Years On. Drug Discov. Today 2002, 7, 1-4.
    • (2002) Drug Discov. Today , vol.7 , pp. 1-4
    • Furka, A.1
  • 3
    • 0035241689 scopus 로고    scopus 로고
    • Combinatorial chemistry and mass spectrometry in the 21st century drug discovery laboratory
    • Kassel, D.B. Combinatorial Chemistry and Mass Spectrometry in the 21st Century Drug Discovery Laboratory. Chem. Rev. 2001, 101, 255-267.
    • (2001) Chem. Rev. , vol.101 , pp. 255-267
    • Kassel, D.B.1
  • 4
    • 0035313890 scopus 로고    scopus 로고
    • Jürgen drews discusses the future of the industry
    • Drews, J. Jürgen Drews Discusses the Future of the Industry. Drug Discov. Today 2001, 6, 338-341.
    • (2001) Drug Discov. Today , vol.6 , pp. 338-341
    • Drews, J.1
  • 5
    • 0002720633 scopus 로고    scopus 로고
    • How can we optimize selection of drag development candidates from many compounds at the discovery stage?
    • Lipper, R.A. How Can We Optimize Selection of Drag Development Candidates From Many Compounds at the Discovery Stage? Modern Drug Discovery 1999, 2, 55-60.
    • (1999) Modern Drug Discovery , vol.2 , pp. 55-60
    • Lipper, R.A.1
  • 6
    • 0034002261 scopus 로고    scopus 로고
    • Role of the development scientist in compound lead selection and optimization
    • Venkatesh, S.; Lipper, R.A. Role of the Development Scientist in Compound Lead Selection and Optimization. J. Pharm. Sci. 2000, 89, 145-154.
    • (2000) J. Pharm. Sci. , vol.89 , pp. 145-154
    • Venkatesh, S.1    Lipper, R.A.2
  • 7
    • 0035313896 scopus 로고    scopus 로고
    • Screening for human ADME/Tox drug properties in drug discovery
    • Li, A.P. Screening For Human ADME/Tox Drug Properties in Drug Discovery. Drug Discov. Today 2001, 6, 357-366.
    • (2001) Drug Discov. Today , vol.6 , pp. 357-366
    • Li, A.P.1
  • 8
    • 0034329374 scopus 로고    scopus 로고
    • Early ADME in support of drug discovery: The role of metabolic stability studies
    • Thompson, T.N. Early ADME in Support of Drug Discovery: The Role of Metabolic Stability Studies. Curr. Drug Metab. 2000, 1, 215-241.
    • (2000) Curr. Drug Metab. , vol.1 , pp. 215-241
    • Thompson, T.N.1
  • 9
    • 0034861906 scopus 로고    scopus 로고
    • Prediction of intestinal absorption and blood-brain barrier penetration by computational methods
    • Clark, D.E. Prediction of Intestinal Absorption and Blood-Brain Barrier Penetration by Computational Methods. Comb. Chem. High Throughput Screen. 2001, 4, 477-496.
    • (2001) Comb. Chem. High Throughput Screen. , vol.4 , pp. 477-496
    • Clark, D.E.1
  • 10
    • 0034307909 scopus 로고    scopus 로고
    • Predicting human safety: Screening and computational approaches
    • Johnson, D.E.; Wolfgang, G.H.I. Predicting Human Safety: Screening and Computational Approaches. Drug Discov. Today 2000, 5, 445-454.
    • (2000) Drug Discov. Today , vol.5 , pp. 445-454
    • Johnson, D.E.1    Wolfgang, G.H.I.2
  • 13
    • 0030756360 scopus 로고    scopus 로고
    • Reactive compounds and in vitro false positives in HTS
    • Rishton, G.M. Reactive Compounds and in vitro False Positives in HTS. Drug Discov. Today 1997, 2, 382-384.
    • (1997) Drug Discov. Today , vol.2 , pp. 382-384
    • Rishton, G.M.1
  • 15
    • 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
  • 16
    • 0001376170 scopus 로고    scopus 로고
    • Potential drugs and nondrugs: Prediction and identification of important structural features
    • Wagener, M.; van Geerestein, V.J. Potential Drugs and Nondrugs: Prediction and Identification of Important Structural Features. J. Chem. Inf. Comput. Sci. 2000, 40, 280-292.
    • (2000) J. Chem. Inf. Comput. Sci. , vol.40 , pp. 280-292
    • Wagener, M.1    Van Geerestein, V.J.2
  • 17
    • 0032572819 scopus 로고    scopus 로고
    • Can we learn to distinguish between "drug-like" and "nondrug-like" molecules?
    • Ajay, Walters, W.P.; Murcko, M.A. Can We Learn to Distinguish Between "Drug-Like" and "Nondrug-Like" Molecules? J. Med. Chem. 1998, 41, 3314-3324.
    • (1998) J. Med. Chem. , vol.41 , pp. 3314-3324
    • Ajay1    Walters, W.P.2    Murcko, M.A.3
  • 18
    • 0032572816 scopus 로고    scopus 로고
    • A scoring scheme for discriminating between drags and nondrugs
    • Sadowski, J.; Kubinyi, H. A Scoring Scheme for Discriminating Between Drags and Nondrugs. J. Med. Chem. 1998, 41, 3325-3329.
    • (1998) J. Med. Chem. , vol.41 , pp. 3325-3329
    • Sadowski, J.1    Kubinyi, H.2
  • 20
    • 15744363581 scopus 로고    scopus 로고
    • Metric validation and the receptor-relevant subspace concept
    • Pearlman, R.S.; Smith, K.M. Metric Validation and the Receptor-Relevant Subspace Concept. J. Chem. Inf. Comput. Sci. 1999, 39, 28-35.
    • (1999) J. Chem. Inf. Comput. Sci. , vol.39 , pp. 28-35
    • Pearlman, R.S.1    Smith, K.M.2
  • 22
    • 0029894013 scopus 로고    scopus 로고
    • The properties of known drugs. 1. Molecular frameworks
    • Bemis, G.W.; Murcko, M.A. The Properties of Known Drugs. 1. Molecular Frameworks. J. Med. Chem. 1996, 39, 2887-2893.
    • (1996) J. Med. Chem. , vol.39 , pp. 2887-2893
    • Bemis, G.W.1    Murcko, M.A.2
  • 23
    • 0033576605 scopus 로고    scopus 로고
    • The properties of known drugs. 2. Side chains
    • Bemis, G.W.; Murcko, M.A. The Properties of Known Drugs. 2. Side Chains. J. Med. Chem. 1999, 42, 5095-5099.
    • (1999) J. Med. Chem. , vol.42 , pp. 5095-5099
    • Bemis, G.W.1    Murcko, M.A.2
  • 24
    • 0033223647 scopus 로고    scopus 로고
    • Toward designing drug-like libraries: A novel computational approach for prediction of drag feasibility of compounds
    • Wang, J.; Ramnarayan, K. Toward Designing Drug-Like Libraries: A Novel Computational Approach for Prediction of Drag Feasibility of Compounds. J. Comb. Chem. 1999, 1,524-533.
    • (1999) J. Comb. Chem. , vol.1 , pp. 524-533
    • Wang, J.1    Ramnarayan, K.2
  • 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
    • 0035913046 scopus 로고    scopus 로고
    • Discriminating between drugs and nondrugs by prediction of activity spectra for substances (PASS)
    • Anzali, S.; Barnickel, G.; Cezanne, B.; Krug, M.; Filimonov, D.; Poroikov, V. Discriminating Between Drugs and Nondrugs by Prediction of Activity Spectra for Substances (PASS). J. Med. Chem. 2001, 44, 2432-2437.
    • (2001) J. Med. Chem. , vol.44 , pp. 2432-2437
    • Anzali, S.1    Barnickel, G.2    Cezanne, B.3    Krug, M.4    Filimonov, D.5    Poroikov, V.6
  • 27
    • 0035821596 scopus 로고    scopus 로고
    • Simple selection criteria for drug-like chemical matter
    • Muegge, I.; Heald, S.L.; Brittelli, D. Simple Selection Criteria for Drug-Like Chemical Matter. J. Med. Chem. 2001, 44, 1841-1846.
    • (2001) J. Med. Chem. , vol.44 , pp. 1841-1846
    • Muegge, I.1    Heald, S.L.2    Brittelli, D.3
  • 29
    • 5344244908 scopus 로고    scopus 로고
    • Chemical similarity searching
    • Willett, P. Chemical Similarity Searching. J. Chem. Inf Comput. Sci. 1998, 38, 983-996.
    • (1998) J. Chem. Inf Comput. Sci. , vol.38 , pp. 983-996
    • Willett, P.1
  • 31
    • 0033193582 scopus 로고    scopus 로고
    • Database searching for compounds with similar biological activity using short binary bit string representations of molecules
    • Xue, L.; Godden, J.W.; Bajorath, J. Database Searching for Compounds With Similar Biological Activity Using Short Binary Bit String Representations of Molecules. J. Chem. Inf. Comput. Sci. 1999, 39, 881-886.
    • (1999) J. Chem. Inf. Comput. Sci. , vol.39 , pp. 881-886
    • Xue, L.1    Godden, J.W.2    Bajorath, J.3
  • 32
    • 0033674645 scopus 로고    scopus 로고
    • In vitro and in silico affinity fingerprints: Finding similarities beyond structural classes
    • Briem, H.; Lessel, U.F. In vitro and in silico Affinity Fingerprints: Finding Similarities Beyond Structural Classes. Persp. Drug Discov. Design 2000, 20, 231-244.
    • (2000) Persp. Drug Discov. Design , vol.20 , pp. 231-244
    • Briem, H.1    Lessel, U.F.2
  • 33
    • 0000465937 scopus 로고    scopus 로고
    • Diversity profiling and design using 3D pharmacophores: Pharmacophore-derived queries (PDQ)
    • 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
  • 34
    • 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 Discov. Today 1996, 1, 71-78.
    • (1996) Drug Discov. Today , vol.1 , pp. 71-78
    • Ashton, M.J.1    Jaye, M.C.2    Mason, J.S.3
  • 35
    • 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
    • Mason, J.S.; Morize, I.; Menard, P.R.; Cheney, D.L.; Hulme C.; Labaudiniere, R.F. 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.S.1    Morize, I.2    Menard, P.R.3    Cheney, D.L.4    Hulme, C.5    Labaudiniere, R.F.6
  • 36
    • 0033518275 scopus 로고    scopus 로고
    • Designing libraries with CNS activity
    • Ajay; Bemis, G.W.; Murcko, M.A. Designing Libraries With CNS Activity. J. Med. Chem. 1999, 42, 4942-4951.
    • (1999) J. Med. Chem. , vol.42 , pp. 4942-4951
    • Ajay1    Bemis, G.W.2    Murcko, M.A.3
  • 37
    • 0034521827 scopus 로고    scopus 로고
    • A neural network based virtual high throughput screening test for the prediction of CNS activity
    • Keserû, G.M.; Molnár, L.; Greiner, I. A Neural Network Based Virtual High Throughput Screening Test for the Prediction of CNS Activity. Comb. Chem. High Throughput Screen. 2000, 3, 535-540.
    • (2000) Comb. Chem. High Throughput Screen , vol.3 , pp. 535-540
    • Keserû, G.M.1    Molnár, L.2    Greiner, I.3
  • 38
    • 0034519782 scopus 로고    scopus 로고
    • Pharmacological classification of drugs based on neural network processing of molecular modelling data
    • Bucinski, A.; Nasal, A.; Kaliszan, R. Pharmacological Classification of Drugs Based on Neural Network Processing of Molecular Modelling Data. Comb. Chem. High Throughput Screen. 2000, 3, 525-533.
    • (2000) Comb. Chem. High Throughput Screen , vol.3 , pp. 525-533
    • Bucinski, A.1    Nasal, A.2    Kaliszan, R.3
  • 39
    • 0032624725 scopus 로고    scopus 로고
    • New QSAR methods applied to structure-activity mapping and combinatorial chemistry
    • Burden, F.R.; Winkler, D.A. New QSAR Methods Applied to Structure-Activity Mapping and Combinatorial Chemistry. J. Chem. Inf. Comput. Sci. 1999, 39, 236-242.
    • (1999) J. Chem. Inf. Comput. Sci. , vol.39 , pp. 236-242
    • Burden, F.R.1    Winkler, D.A.2
  • 40
    • 0032015361 scopus 로고    scopus 로고
    • Identification of biological activity profiles using substructural analysis and genetic algorithms
    • Gillet, V.J.; Willett, P.; Bradshaw, J. Identification of Biological Activity Profiles Using Substructural Analysis and Genetic Algorithms. J. Chem. Inf. Comput. Sci. 1998, 38, 165-179.
    • (1998) J. Chem. Inf. Comput. Sci. , vol.38 , pp. 165-179
    • Gillet, V.J.1    Willett, P.2    Bradshaw, J.3
  • 41
    • 0034181655 scopus 로고    scopus 로고
    • Molecular descriptors for effective classification of biologically active compounds based on principal components analysis identified by a genetic algorithm
    • Xue, L.; Bajorath, J. Molecular Descriptors for Effective Classification of Biologically Active Compounds Based on Principal Components Analysis Identified by a Genetic Algorithm. J. Chem. Inf. Comput. Sci. 2000, 40, 801-809.
    • (2000) J. Chem. Inf. Comput. Sci. , vol.40 , pp. 801-809
    • Xue, L.1    Bajorath, J.2
  • 42
    • 0035438388 scopus 로고    scopus 로고
    • Prediction of biological activity for high-throughput screening using binary kernal discrimination
    • Harper, G.; Bradshaw, J.; Gittins, J.C.; Green, D.V.S.; Leach, A.R. Prediction of Biological Activity for High-Throughput Screening Using Binary Kernal Discrimination. J. Chem. Inf. Comput. Sci. 2001, 41, 1295-1300.
    • (2001) J. Chem. Inf. Comput. Sci. , vol.41 , pp. 1295-1300
    • Harper, G.1    Bradshaw, J.2    Gittins, J.C.3    Green, D.V.S.4    Leach, A.R.5
  • 43
    • 0024715264 scopus 로고
    • Molecular identification number for substructure searches
    • Burden, F.R. Molecular Identification Number for Substructure Searches. J. Chem. Inf. Comput. Sci. 1989, 29, 225-227.
    • (1989) J. Chem. Inf. Comput. Sci. , vol.29 , pp. 225-227
    • Burden, F.R.1
  • 44
    • 0004309318 scopus 로고    scopus 로고
    • University of Texas, Austin, U.S.A.; distributed through Tripos, Inc.: 1669 S. Hanley Rd., Suite 303, St. Louis, MO 63144, U.S.A
    • DiverseSolutions, v4.0.6; University of Texas, Austin, U.S.A.; distributed through Tripos, Inc.: 1669 S. Hanley Rd., Suite 303, St. Louis, MO 63144, U.S.A.
    • DiverseSolutions, v4.0.6
  • 45
    • 0001073278 scopus 로고    scopus 로고
    • The design of combinatorial libraries using properties and 3D pharmacophore fingerprints
    • Beno, B.R.; Mason, J.S. The Design of Combinatorial Libraries Using Properties and 3D Pharmacophore Fingerprints. Drug Discov. Today 2001, 6, 251-258.
    • (2001) Drug Discov. Today , vol.6 , pp. 251-258
    • Beno, B.R.1    Mason, J.S.2
  • 46
    • 0035263417 scopus 로고    scopus 로고
    • Application of BCUT metrics and genetic algorithm in binary QSAR analysis
    • Gao, H. Application of BCUT Metrics and Genetic Algorithm in Binary QSAR Analysis. J. Chem. Inf. Comput. Sci. 2001, 41, 402-407.
    • (2001) J. Chem. Inf. Comput. Sci. , vol.41 , pp. 402-407
    • Gao, H.1
  • 47
    • 0034351497 scopus 로고    scopus 로고
    • Library design using BCUT chemistry-space descriptors and multiple four-point pharmacophore finger-prints: Simultaneous optimization and structure-based diversity
    • Mason, J.S.; Beno, B.R. Library Design Using BCUT Chemistry-Space Descriptors and Multiple Four-Point Pharmacophore Finger-prints: Simultaneous Optimization and Structure-Based Diversity. J. Mol. Graph. Model. 2000, 18, 438-451.
    • (2000) J. Mol. Graph. Model. , vol.18 , pp. 438-451
    • Mason, J.S.1    Beno, B.R.2
  • 48
    • 0001923937 scopus 로고    scopus 로고
    • Design and diversity analysis of large combinatorial libraries using cell-based methods
    • Schnur, D. Design and Diversity Analysis of Large Combinatorial Libraries Using Cell-Based Methods. J. Chem. Inf. Comput. Sci. 1999, 39, 36-45.
    • (1999) J. Chem. Inf. Comput. Sci. , vol.39 , pp. 36-45
    • Schnur, D.1
  • 49
    • 0001738878 scopus 로고    scopus 로고
    • Chemistry space metrics in diversity analysis, library design and compound selection
    • Menard, P.R.; Mason, J.S.; Morize, I.; Bauerschmidt, S. Chemistry Space Metrics in Diversity Analysis, Library Design and Compound Selection. J. Chem. Inf. Comput. Sci. 1998, 38, 1204-1213.
    • (1998) J. Chem. Inf. Comput. Sci. , vol.38 , pp. 1204-1213
    • Menard, P.R.1    Mason, J.S.2    Morize, I.3    Bauerschmidt, S.4
  • 50
    • 0034322113 scopus 로고    scopus 로고
    • Classification of kinase inhibitors using BCUT descriptors
    • Pirard, B.; Pickett, S.D. Classification of Kinase Inhibitors Using BCUT Descriptors. J. Chem. Inf. Comput. Sci. 2000, 40, 1431-1440.
    • (2000) J. Chem. Inf. Comput. Sci. , vol.40 , pp. 1431-1440
    • Pirard, B.1    Pickett, S.D.2
  • 51
    • 0033523672 scopus 로고    scopus 로고
    • "Scaffold-hopping" by topological pharmacophore search: A contribution to virtual screening
    • Schneider, G.; Neidhart, W.; Giller, T.; Schmid, G. "Scaffold-Hopping" by Topological Pharmacophore Search: A Contribution to Virtual Screening. Angew. Chem., Int. Ed. Engl. 1999, 38, 2894-2896.
    • (1999) Angew. Chem., Int. Ed. Engl. , vol.38 , pp. 2894-2896
    • Schneider, G.1    Neidhart, W.2    Giller, T.3    Schmid, G.4
  • 52
    • 0011446396 scopus 로고    scopus 로고
    • MDDR and ACD databases are available from MDL Information Systems Inc., San Leandro, CA 94577, U.S.A.
    • MDDR and ACD databases are available from MDL Information Systems Inc., San Leandro, CA 94577, U.S.A.
  • 54
    • 0030660418 scopus 로고    scopus 로고
    • Inhibitors of tyrosine kinases involved in inflammation and autoimmune disease
    • Myers, M.R.; He, W.; Hulme, C. Inhibitors of Tyrosine Kinases Involved in Inflammation and Autoimmune Disease. Curr. Pharm. Des. 1997, 3, 473-502.
    • (1997) Curr. Pharm. Des. , vol.3 , pp. 473-502
    • Myers, M.R.1    He, W.2    Hulme, C.3
  • 55
    • 0033014592 scopus 로고    scopus 로고
    • Small molecule inhibitors of receptor tyrosine kinases
    • Boschelli, D.H. Small Molecule Inhibitors of Receptor Tyrosine Kinases. Drugs Fut. 1999, 24, 515-537.
    • (1999) Drugs Fut. , vol.24 , pp. 515-537
    • Boschelli, D.H.1
  • 57
    • 0034265479 scopus 로고    scopus 로고
    • Unsupervised forward selection: A method for eliminating redundant variables
    • Whitley, D.C.; Ford, M.G.; Livingstone, D.J. Unsupervised Forward Selection: a Method for Eliminating Redundant Variables. J. Chem. Inf. Comput. Sci. 2000, 40, 1160-1168.
    • (2000) J. Chem. Inf. Comput. Sci. , vol.40 , pp. 1160-1168
    • Whitley, D.C.1    Ford, M.G.2    Livingstone, D.J.3
  • 59
    • 0011493450 scopus 로고    scopus 로고
    • MATLAB is available from The MathWorks, Inc., Natick MA
    • MATLAB is available from The MathWorks, Inc., Natick MA.
  • 61
    • 0011397291 scopus 로고    scopus 로고
    • UNITY - Tripos, Inc.: 1669 S. Hanley Rd., Suite 303, St. Louis, MO 63144, U.S.A
    • UNITY - Tripos, Inc.: 1669 S. Hanley Rd., Suite 303, St. Louis, MO 63144, U.S.A.
  • 62
    • 0011444882 scopus 로고    scopus 로고
    • NCI database searchable from the following url
    • NCI database searchable from the following url: http://131.188.127.153/services/ncidb2/.


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