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Volumn 43, Issue 4, 2003, Pages 1269-1275

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

Author keywords

[No Author keywords available]

Indexed keywords

DATA SETS;

EID: 0042700257     PISSN: 00952338     EISSN: None     Source Type: Journal    
DOI: 10.1021/ci034043l     Document Type: Article
Times cited : (84)

References (32)
  • 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
  • 4
    • 0033218386 scopus 로고    scopus 로고
    • Structural features of toxic chemicals for specific toxicity
    • Wang, J.; Lai, L.; Tang, Y. Structural features of toxic chemicals for specific toxicity. J. Chem. Inf. Comput. Sci. 1999, 39, 1173-1189.
    • (1999) J. Chem. Inf. Comput. Sci. , vol.39 , pp. 1173-1189
    • Wang, J.1    Lai, L.2    Tang, Y.3
  • 6
    • 0035468216 scopus 로고    scopus 로고
    • Integration of computational analysis as a sentinel tool in toxicological assessments
    • Pearl, G. M.; Livingston-Carr, S.; Durham, S. K. Integration of computational analysis as a sentinel tool in toxicological assessments. Curr. Top. Med. Chem. 2001, 1, 247-255.
    • (2001) Curr. Top. Med. Chem. , vol.1 , pp. 247-255
    • Pearl, G.M.1    Livingston-Carr, S.2    Durham, S.K.3
  • 7
    • 0034150327 scopus 로고    scopus 로고
    • Diversity measures for enhancing ADME admissibility of combinatorial libraries
    • Darvas, F.; Dormán, G.; Papp, A. Diversity measures for enhancing ADME admissibility of combinatorial libraries. J. Chem. Inf. Comput. Sci. 2000, 40, 314-322.
    • (2000) J. Chem. Inf. Comput. Sci. , vol.40 , pp. 314-322
    • Darvas, F.1    Dormán, G.2    Papp, A.3
  • 8
    • 0034687231 scopus 로고    scopus 로고
    • Prediction of drug absorption using multivariate statistics
    • Egan, W. J.; Merz, K. M.; Baldwin, J. J. Prediction of drug absorption using multivariate statistics. J. Med. Chem. 2000, 43, 3867-3877.
    • (2000) J. Med. Chem. , vol.43 , pp. 3867-3877
    • Egan, W.J.1    Merz, K.M.2    Baldwin, J.J.3
  • 9
    • 0037082199 scopus 로고    scopus 로고
    • The emerging importance of predictive ADME simulation in drug discovery
    • Beresford, A. P.; Selick, H. E.; Tarbit, M. H. The emerging importance of predictive ADME simulation in drug discovery. Drug Discovery Today 2002, 7, 109-116.
    • (2002) Drug Discovery Today , vol.7 , pp. 109-116
    • Beresford, A.P.1    Selick, H.E.2    Tarbit, M.H.3
  • 10
    • 0032572819 scopus 로고    scopus 로고
    • Can we learn to distinguish between "drug-like" and "non drug-like" molecules?
    • Ajay; Walters, W. P.; Murcko, M. A. Can we learn to distinguish between "drug-like" and "non drug-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
  • 11
    • 0033981358 scopus 로고    scopus 로고
    • Computational methods for the prediction of "drug-likeness"
    • Clark, D. E.; Pickett, S. D. Computational methods for the prediction of "drug-likeness". Drug Discovery Today 2000, 5, 49-58.
    • (2000) Drug Discovery Today , vol.5 , pp. 49-58
    • Clark, D.E.1    Pickett, S.D.2
  • 13
    • 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
  • 15
    • 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
  • 16
    • 0032572816 scopus 로고    scopus 로고
    • A scoring scheme for discriminating between drugs and nondrugs
    • Sadowski, J.; Kubinyi, H. A scoring scheme for discriminating between drugs and nondrugs. J. Med. Chem. 1998, 41, 3325-3329.
    • (1998) J. Med. Chem. , vol.41 , pp. 3325-3329
    • Sadowski, J.1    Kubinyi, H.2
  • 17
    • 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
  • 18
    • 0041929424 scopus 로고    scopus 로고
    • CMC; Comprehensive Medicinal Chemistry is available from MDL Information Systems Inc., San Leandro, CA, 94577, and contains drugs already on the market
    • CMC; Comprehensive Medicinal Chemistry is available from MDL Information Systems Inc., San Leandro, CA, 94577, and contains drugs already on the market.
  • 19
    • 0042430382 scopus 로고    scopus 로고
    • MDDR; MACCS-II Drug Data Report is available from MDL Information Systems Inc., San Leandro, CA, 94577, and contains biologically active compounds in the early stages of drug development
    • MDDR; MACCS-II Drug Data Report is available from MDL Information Systems Inc., San Leandro, CA, 94577, and contains biologically active compounds in the early stages of drug development.
  • 20
    • 0041427950 scopus 로고    scopus 로고
    • WDI; World Drug Index is available from Derwent Information, London, U.K.
    • WDI; World Drug Index is available from Derwent Information, London, U.K. Website: http://www.derwent.com.
  • 21
    • 0042430381 scopus 로고    scopus 로고
    • ACD; Available Chemicals Directory is available from MDL Information Systems Inc., San Leandro, CA, 94577, and contains specialty bulk chemicals from commercial sources
    • ACD; Available Chemicals Directory is available from MDL Information Systems Inc., San Leandro, CA, 94577, and contains specialty bulk chemicals from commercial sources. Website: http//:www.mdli.com.
  • 22
    • 0041427951 scopus 로고    scopus 로고
    • MOE 2002.03. Molecular Operating Environment; 2002.03. ed.; Chemical Computing Group Inc. Copyright 1997-2002: 1010 Sherbrooke Street West, Suite 910 Montreal, Quebec, Canada, H3A 2R7.
    • MOE 2002.03. Molecular Operating Environment; 2002.03. ed.; Chemical Computing Group Inc. Copyright 1997-2002: 1010 Sherbrooke Street West, Suite 910 Montreal, Quebec, Canada, H3A 2R7.
  • 23
    • 0001509942 scopus 로고    scopus 로고
    • Prediction of physicochemical parameters by atomic contributions
    • Wildman, S. A.; Crippen, G. M. Prediction of physicochemical parameters by atomic contributions. J. Chem. Inf. Comput. Sci. 1999, 39, 868-873.
    • (1999) J. Chem. Inf. Comput. Sci. , vol.39 , pp. 868-873
    • Wildman, S.A.1    Crippen, G.M.2
  • 24
    • 0042931110 scopus 로고    scopus 로고
    • MACCS key; MDL Information Systems Inc.: 14600 Catalina Street, San Leandro, CA 94577
    • MACCS key; MDL Information Systems Inc.: 14600 Catalina Street, San Leandro, CA 94577.
  • 25
    • 0025884827 scopus 로고
    • Reconstruction of weight matrices in neural networks - A method of correlating outputs with inputs
    • Aoyama, T.; Ichikawa, H. Reconstruction of weight matrices in neural networks - A method of correlating outputs with inputs. Chem. Pharm. Bull. (Tokyo) 1991, 39, 1222-1228.
    • (1991) Chem. Pharm. Bull. (Tokyo) , vol.39 , pp. 1222-1228
    • Aoyama, T.1    Ichikawa, H.2
  • 28
    • 0035150169 scopus 로고    scopus 로고
    • Use of support vector machine in pattern classification: Application to QSAR studies
    • Czermiński, R.; Yasri, A.; Hartsough, D. Use of support vector machine in pattern classification: application to QSAR studies. Quant. Struct.-Act. Relat. 2001, 20, 227-240.
    • (2001) Quant. Struct.-Act. Relat. , vol.20 , pp. 227-240
    • Czermiński, R.1    Yasri, A.2    Hartsough, D.3
  • 29
    • 0037134796 scopus 로고    scopus 로고
    • Identifying genes related to drug anticancer mechanisms using support vector machine
    • Bao, L.; Sun, Z. R. Identifying genes related to drug anticancer mechanisms using support vector machine. FEBS Lett. 2002, 521, 109-114.
    • (2002) FEBS Lett. , vol.521 , pp. 109-114
    • Bao, L.1    Sun, Z.R.2
  • 30
    • 0037103004 scopus 로고    scopus 로고
    • Prediction of protein solvent accessibility using support vector machines
    • Yuan, Z.; Burrage, K.; Mattick, J. S. Prediction of protein solvent accessibility using support vector machines. Proteins 2002, 48, 566-570.
    • (2002) Proteins , vol.48 , pp. 566-570
    • Yuan, Z.1    Burrage, K.2    Mattick, J.S.3
  • 31
    • 0000667930 scopus 로고    scopus 로고
    • Training v-support vector classifiers: Theory and algorithm
    • Chang, C.-C.; Lin, C.-J. Training v-support vector classifiers: Theory and algorithm. Neural Comput. 2001, 13, 2119-2147.
    • (2001) Neural Comput. , vol.13 , pp. 2119-2147
    • Chang, C.-C.1    Lin, C.-J.2


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.