메뉴 건너뛰기




Volumn 7, Issue 7, 2012, Pages

Systems biological approach of molecular descriptors connectivity: Optimal descriptors for oral bioavailability prediction

Author keywords

[No Author keywords available]

Indexed keywords

ACCURACY; ANALYSIS OF VARIANCE; ARTICLE; BIOAVAILABILITY; CONCEPTUAL FRAMEWORK; INTESTINE ABSORPTION; LEARNING ALGORITHM; MACHINE LEARNING; MATHEMATICAL ANALYSIS; MATHEMATICAL MODEL; MEMBRANE PERMEABILITY; ORAL BIOAVAILABILITY MODEL; PHYSICAL CHEMISTRY; PREDICTION; REGRESSION ANALYSIS;

EID: 84864023885     PISSN: None     EISSN: 19326203     Source Type: Journal    
DOI: 10.1371/journal.pone.0040654     Document Type: Article
Times cited : (69)

References (35)
  • 1
    • 78651248964 scopus 로고    scopus 로고
    • Systems biological approach on neurological disorders: a novel molecular connectivity to aging and psychiatric diseases
    • Ahmed SS, Ahameethunisa AR, Santosh W, Chakravarthy S, Kumar S, (2011) Systems biological approach on neurological disorders: a novel molecular connectivity to aging and psychiatric diseases. BMC Syst Biol 5: 6.
    • (2011) BMC Syst Biol , vol.5 , pp. 6
    • Ahmed, S.S.1    Ahameethunisa, A.R.2    Santosh, W.3    Chakravarthy, S.4    Kumar, S.5
  • 2
    • 68249111344 scopus 로고    scopus 로고
    • Building disease-specific drug-protein connectivity maps from molecular interaction networks and PubMed abstracts
    • Li J, Zhu X, Chen JY, (2009) Building disease-specific drug-protein connectivity maps from molecular interaction networks and PubMed abstracts. PLoS Comput Biol 5: e1000450.
    • (2009) PLoS Comput Biol , vol.5
    • Li, J.1    Zhu, X.2    Chen, J.Y.3
  • 3
    • 68449088145 scopus 로고    scopus 로고
    • Human disease-drug network based on genomic expression Profiles
    • Hu G, Agarwal P, (2009) Human disease-drug network based on genomic expression Profiles. PLoS ONE 4: e6536.
    • (2009) PLoS ONE , vol.4
    • Hu, G.1    Agarwal, P.2
  • 4
    • 0034880597 scopus 로고    scopus 로고
    • Pharmacokinetics and Its Role in Small Molecule Drug Discovery Research
    • Graham RJ, Robert ZH, David TL, (2001) Pharmacokinetics and Its Role in Small Molecule Drug Discovery Research. Med Res Rev 21: 382-396.
    • (2001) Med Res Rev , vol.21 , pp. 382-396
    • Graham, R.J.1    Robert, Z.H.2    David, T.L.3
  • 5
    • 9644278194 scopus 로고    scopus 로고
    • Improving the decision-making process in the structural modification of drug candidates: enhancing metabolic stabilit Drug Discov Today
    • Nassar AE, Kamel AM, Clarimont C, (2004) Improving the decision-making process in the structural modification of drug candidates: enhancing metabolic stabilit Drug Discov Today 9: 1020-1028.
    • (2004) , vol.9 , pp. 1020-1028
    • Nassar, A.E.1    Kamel, A.M.2    Clarimont, C.3
  • 6
    • 0030886937 scopus 로고    scopus 로고
    • Managing the drug discovery/development interface
    • Kennedy T, (1997) Managing the drug discovery/development interface. Drug Discov Today 2: 436-444.
    • (1997) Drug Discov Today , vol.2 , pp. 436-444
    • Kennedy, T.1
  • 7
    • 0033952168 scopus 로고    scopus 로고
    • Compound optimization in early- and late-phase drug discovery: acceptable pharmacokinetic properties utilizing combined physicochemical, in vitro and in vivo screens
    • Caldwell GW, (2000) Compound optimization in early- and late-phase drug discovery: acceptable pharmacokinetic properties utilizing combined physicochemical, in vitro and in vivo screens. Curr Opin Drug Discov Devel 3: 30-41.
    • (2000) Curr Opin Drug Discov Devel , vol.3 , pp. 30-41
    • Caldwell, G.W.1
  • 8
    • 34247245174 scopus 로고    scopus 로고
    • ADME evaluation in drug discovery. 6. Can oral bioavailability in humans be effectively predicted by simple molecular property-based rules?
    • Hou T, Wang J, Zhang W, Xu X, (2007) ADME evaluation in drug discovery. 6. Can oral bioavailability in humans be effectively predicted by simple molecular property-based rules? J Chem Inf Model 47: 460-463.
    • (2007) J Chem Inf Model , vol.47 , pp. 460-463
    • Hou, T.1    Wang, J.2    Zhang, W.3    Xu, X.4
  • 9
    • 84885791711 scopus 로고    scopus 로고
    • In vivo Methods for Oral Bioavailability Studies
    • In: M Hu, X Li, editors, editors
    • Ruiz-Garcia A, Bermejo M, (2011) In vivo Methods for Oral Bioavailability Studies. In: M Hu, X Li, editors. pp. 493-502 editors. Oral Bioavailability: Basic Principles, Advanced Concepts, and Applications: John Wiley & Sons, Inc., Hoboken.
    • (2011) , pp. 493-502
    • Ruiz-Garcia, A.1    Bermejo, M.2
  • 10
    • 33846855555 scopus 로고    scopus 로고
    • ADME evaluation in drug discovery. 7. Prediction of oral absorption by correlation and classification
    • Hou T, Wang J, Zhang W, Xu X, (2007) ADME evaluation in drug discovery. 7. Prediction of oral absorption by correlation and classification. J Chem Inf Model 47: 208-218.
    • (2007) J Chem Inf Model , vol.47 , pp. 208-218
    • Hou, T.1    Wang, J.2    Zhang, W.3    Xu, X.4
  • 11
    • 0033840471 scopus 로고    scopus 로고
    • Predicting human oral bioavailability of a compound: development of a novel quantitative structure-bioavailability relationship
    • Andrews CW, Bennett L, Yu LX, (2000) Predicting human oral bioavailability of a compound: development of a novel quantitative structure-bioavailability relationship. Pharm Res 17: 639-644.
    • (2000) Pharm Res , vol.17 , pp. 639-644
    • Andrews, C.W.1    Bennett, L.2    Yu, L.X.3
  • 12
    • 0034729673 scopus 로고    scopus 로고
    • QSAR model for drug human oral bioavailability
    • Yoshida F, Topliss JG, (2000) QSAR model for drug human oral bioavailability. J Med Chem 43: 2575-2585.
    • (2000) J Med Chem , vol.43 , pp. 2575-2585
    • Yoshida, F.1    Topliss, J.G.2
  • 13
    • 0037648936 scopus 로고    scopus 로고
    • Prediction of drug bioavailability based on molecular structure
    • Agatonovic-Kustrin S, (2003) Prediction of drug bioavailability based on molecular structure. Anal. Chim.Acta 485: 89-102.
    • (2003) Anal. Chim.Acta , vol.485 , pp. 89-102
    • Agatonovic-Kustrin, S.1
  • 14
    • 0037030653 scopus 로고    scopus 로고
    • Molecular properties that influence the oral bioavailability of drug candidates
    • Veber DF, Johnson SR, Cheng HY, Smith BR, Ward KW, et al. (2002) Molecular properties that influence the oral bioavailability of drug candidates. J Med Chem 45: 2615-2623.
    • (2002) J Med Chem , vol.45 , pp. 2615-2623
    • Veber, D.F.1    Johnson, S.R.2    Cheng, H.Y.3    Smith, B.R.4    Ward, K.W.5
  • 15
    • 33845748281 scopus 로고    scopus 로고
    • Genetic algorithm-optimized QSPR models for bioavailability, protein binding, and urinary excretion
    • Wang JM, Krudy G, Xie XQ, Wu CD, Holland G, (2006) Genetic algorithm-optimized QSPR models for bioavailability, protein binding, and urinary excretion. J. Chem. Inf. Model 46: 2674-2683.
    • (2006) J. Chem. Inf. Model , vol.46 , pp. 2674-2683
    • Wang, J.M.1    Krudy, G.2    Xie, X.Q.3    Wu, C.D.4    Holland, G.5
  • 16
    • 44749088791 scopus 로고    scopus 로고
    • Prediction models of human plasma protein binding rate and oral bioavailability derived by using GA-CG-SVM method
    • Ma CY, Yang SY, Zhang H, Xiang ML, Huang Q, Wei YQ, (2008) Prediction models of human plasma protein binding rate and oral bioavailability derived by using GA-CG-SVM method. J.Pharmaceut. Biomed 47: 677-682.
    • (2008) J.Pharmaceut. Biomed , vol.47 , pp. 677-682
    • Ma, C.Y.1    Yang, S.Y.2    Zhang, H.3    Xiang, M.L.4    Huang, Q.5    Wei, Y.Q.6
  • 17
    • 79958266864 scopus 로고    scopus 로고
    • ADME evaluation in drug discovery. 9. Prediction of oral bioavailability in humans based on molecular properties and structural fingerprints
    • Tian S, Li Y, Wang J, Zhang J, Hou T, (2011) ADME evaluation in drug discovery. 9. Prediction of oral bioavailability in humans based on molecular properties and structural fingerprints. Mol Pharm 8: 841-851.
    • (2011) Mol Pharm , vol.8 , pp. 841-851
    • Tian, S.1    Li, Y.2    Wang, J.3    Zhang, J.4    Hou, T.5
  • 18
    • 79955718555 scopus 로고    scopus 로고
    • Recent developments of in silico predictions of oral bioavailability
    • Zhu J, Wang J, Yu H, Li Y, Hou T, (2011) Recent developments of in silico predictions of oral bioavailability. Comb Chem High Throughput Screen 14: 362-374.
    • (2011) Comb Chem High Throughput Screen , vol.14 , pp. 362-374
    • Zhu, J.1    Wang, J.2    Yu, H.3    Li, Y.4    Hou, T.5
  • 19
    • 84864006112 scopus 로고    scopus 로고
    • Drug Bioavailability: Estimation of solubility, permeability, absorption and bioavailability
    • Han V, Bernard T, (1998) Drug Bioavailability: Estimation of solubility, permeability, absorption and bioavailability. Wiley-vch, weinheim.
    • (1998) Wiley-Vch, Weinheim
    • Han, V.1    Bernard, T.2
  • 20
    • 35348864556 scopus 로고    scopus 로고
    • Hologram QSAR model for the prediction of human oral bioavailability
    • Moda TL, Montanari CA, Andricopulo AD, (2007) Hologram QSAR model for the prediction of human oral bioavailability. Bioorg Med Chem 15: 7738-7745.
    • (2007) Bioorg Med Chem , vol.15 , pp. 7738-7745
    • Moda, T.L.1    Montanari, C.A.2    Andricopulo, A.D.3
  • 21
    • 77249122159 scopus 로고    scopus 로고
    • Physicochemical space for optimum oral bioavailability: contribution of human intestinal absorption and first-pass elimination
    • Varma MV, Obach RS, Rotter C, Miller HR, Chang G, et al. (2010) Physicochemical space for optimum oral bioavailability: contribution of human intestinal absorption and first-pass elimination. J Med Chem 53: 1098-1108.
    • (2010) J Med Chem , vol.53 , pp. 1098-1108
    • Varma, M.V.1    Obach, R.S.2    Rotter, C.3    Miller, H.R.4    Chang, G.5
  • 22
    • 33746461831 scopus 로고    scopus 로고
    • Computational approaches for modeling human intestinal absorption and permeability
    • Subramanian G, Kitchen DB, (2006) Computational approaches for modeling human intestinal absorption and permeability. J Mol Model 12: 577-589.
    • (2006) J Mol Model , vol.12 , pp. 577-589
    • Subramanian, G.1    Kitchen, D.B.2
  • 23
    • 54349105915 scopus 로고    scopus 로고
    • Prediction of human intestinal absorption by GA feature selection and support vector machine regression
    • Yan A, Wang Z, Cai Z, (2008) Prediction of human intestinal absorption by GA feature selection and support vector machine regression. Int J Mol Sci 9: 1961-1976.
    • (2008) Int J Mol Sci , vol.9 , pp. 1961-1976
    • Yan, A.1    Wang, Z.2    Cai, Z.3
  • 24
    • 37249042636 scopus 로고    scopus 로고
    • ADME evaluation in drug discovery. 8. The prediction of human intestinal absorption by a support vector machine
    • Hou T, Wang J, Li Y, (2007) ADME evaluation in drug discovery. 8. The prediction of human intestinal absorption by a support vector machine. J Chem Inf Model 47: 2408-2415.
    • (2007) J Chem Inf Model , vol.47 , pp. 2408-2415
    • Hou, T.1    Wang, J.2    Li, Y.3
  • 25
    • 79958792928 scopus 로고    scopus 로고
    • In Silico prediction of caco-2 cell permeability by a classification QSAR approach
    • Hai PT, Isabel G, Marival B, Victor MS, Inmaculada C, et al. (2011) In Silico prediction of caco-2 cell permeability by a classification QSAR approach. Mol Inform 30: 376-385.
    • (2011) Mol Inform , vol.30 , pp. 376-385
    • Hai, P.T.1    Isabel, G.2    Marival, B.3    Victor, M.S.4    Inmaculada, C.5
  • 26
    • 77954761477 scopus 로고    scopus 로고
    • Prediction of the in vitro permeability determined in Caco-2 cells by using artificial neural networks
    • Paixão P, Gouveia LF, Morais JA, (2010) Prediction of the in vitro permeability determined in Caco-2 cells by using artificial neural networks. Eur J Pharm Sci 41: 107-117.
    • (2010) Eur J Pharm Sci , vol.41 , pp. 107-117
    • Paixão, P.1    Gouveia, L.F.2    Morais, J.A.3
  • 27
    • 5444258177 scopus 로고    scopus 로고
    • ADME evaluation in drug discovery. 5. Correlation of Caco-2 permeation with simple molecular properties
    • Hou TJ, Zhang W, Xia K, Qiao XB, Xu XJ, (2004) ADME evaluation in drug discovery. 5. Correlation of Caco-2 permeation with simple molecular properties. J Chem Inf Comput Sci 44: 1585-1600.
    • (2004) J Chem Inf Comput Sci , vol.44 , pp. 1585-1600
    • Hou, T.J.1    Zhang, W.2    Xia, K.3    Qiao, X.B.4    Xu, X.J.5
  • 28
    • 0037177509 scopus 로고    scopus 로고
    • Prediction of Caco-2 cell permeability using a combination of MO-calculation and neural network
    • Fujiwara S, Yamashita F, Hashida M, (2002) Prediction of Caco-2 cell permeability using a combination of MO-calculation and neural network. Int J Pharm. 237: 95-105.
    • (2002) Int J Pharm , vol.237 , pp. 95-105
    • Fujiwara, S.1    Yamashita, F.2    Hashida, M.3
  • 29
    • 0034800976 scopus 로고    scopus 로고
    • A quantitative structure-activity relationship study on some HIV-1 protease inhibitors using molecular connectivity index
    • Gayathri P, Pande V, Sivakumar R, Gupta SP, (2001) A quantitative structure-activity relationship study on some HIV-1 protease inhibitors using molecular connectivity index. Bioorg Med Chem 9: 3059-3063.
    • (2001) Bioorg Med Chem , vol.9 , pp. 3059-3063
    • Gayathri, P.1    Pande, V.2    Sivakumar, R.3    Gupta, S.P.4
  • 30
    • 33244488303 scopus 로고    scopus 로고
    • Topological descriptors in modeling the antimalarial activity of 4-(3',5'-disubstituted anilino) quinolines
    • Gupta MK, Prabhakar YS, (2006) Topological descriptors in modeling the antimalarial activity of 4-(3',5'-disubstituted anilino) quinolines. J Chem Inf Model 46: 93-102.
    • (2006) J Chem Inf Model , vol.46 , pp. 93-102
    • Gupta, M.K.1    Prabhakar, Y.S.2
  • 31
    • 79551605073 scopus 로고    scopus 로고
    • QSAR and pharmacophore modeling of 4-arylthieno [3, 2-d] pyrimidine derivatives against adenosine receptor of Parkinson's disease
    • Ahmed SS, Ahameethunisa A, Santosh W, (2010) QSAR and pharmacophore modeling of 4-arylthieno [3, 2-d] pyrimidine derivatives against adenosine receptor of Parkinson's disease. J Theor Comput Chem 9: 975-991.
    • (2010) J Theor Comput Chem , vol.9 , pp. 975-991
    • Ahmed, S.S.1    Ahameethunisa, A.2    Santosh, W.3
  • 32
    • 84863021520 scopus 로고    scopus 로고
    • High-dimensional descriptor selection and computational qsar modeling for antitumor activity of arc-111 analogues based on support vector regression (SVR)
    • Zhou W, Dai Z, Chen Y, Wang H, Yuan Z, (2012) High-dimensional descriptor selection and computational qsar modeling for antitumor activity of arc-111 analogues based on support vector regression (SVR). Int J Mol Sci 13: 1161-1172.
    • (2012) Int J Mol Sci , vol.13 , pp. 1161-1172
    • Zhou, W.1    Dai, Z.2    Chen, Y.3    Wang, H.4    Yuan, Z.5
  • 33
    • 33748745863 scopus 로고    scopus 로고
    • Differential prioritization between relevance and redundancy in correlation-based feature selection techniques for multiclass gene expression data
    • Ooi CH, Chetty M, Teng SW, (2006) Differential prioritization between relevance and redundancy in correlation-based feature selection techniques for multiclass gene expression data. BMC Bioinformatics 7: 320.
    • (2006) BMC Bioinformatics , vol.7 , pp. 320
    • Ooi, C.H.1    Chetty, M.2    Teng, S.W.3
  • 34
    • 77951979146 scopus 로고    scopus 로고
    • Hybrid-genetic algorithm based descriptor optimization and QSAR models for predicting the biological activity of Tipranavir analogs for HIV protease inhibition
    • Reddy AS, Kumar S, Garg R, (2010) Hybrid-genetic algorithm based descriptor optimization and QSAR models for predicting the biological activity of Tipranavir analogs for HIV protease inhibition. J Mol Graph Model 28: 852-862.
    • (2010) J Mol Graph Model , vol.28 , pp. 852-862
    • Reddy, A.S.1    Kumar, S.2    Garg, R.3


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.