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Volumn 6, Issue 4, 2003, Pages 470-480

Predicting ADME properties and side effects: The BioPrint approach

Author keywords

Adverse drug reactions; Computational biology; Computational chemistry; Drug design; Pharmacological profiling; Structure activity relationship

Indexed keywords

ALPHAPRODINE; ANALGESIC AGENT; ANILERIDINE; ANTIDEPRESSANT AGENT; ANTIEMETIC AGENT; ANTIHISTAMINIC AGENT; ANTIHYPERTENSIVE AGENT; ANTIPRURITIC AGENT; ANTIVERTIGO AGENT; ANXIOLYTIC AGENT; BENPERIDOL; DEXBROMPHENIRAMINE; DROPERIDOL; HALOPERIDOL; ISOXSUPRINE; KETANSERIN; LEVOCABASTINE; LEVOMEPROMAZINE; NEUROLEPTIC AGENT; PHENTOLAMINE MESYLATE; PIRENPERONE; QUININE SULFATE; RISPERIDONE; SPIPERONE; TRANQUILIZER; TRAZODONE; TRIFLUPERIDOL; TRIPELENNAMINE; UNINDEXED DRUG; VASODILATOR AGENT;

EID: 0043031339     PISSN: 13676733     EISSN: None     Source Type: Journal    
DOI: None     Document Type: Review
Times cited : (212)

References (36)
  • 1
    • 0036589825 scopus 로고    scopus 로고
    • Progress in computational methods for the prediction of ADMET properties
    • Clark DE, Grootenhuis PD: Progress in computational methods for the prediction of ADMET properties. Curr Opin Drug Discovery Dev (2002) 5(3):382-390. A thorough review of computational methods to predict ADMET.
    • (2002) Curr Opin Drug Discovery Dev , vol.5 , Issue.3 , pp. 382-390
    • Clark, D.E.1    Grootenhuis, P.D.2
  • 2
    • 0035153842 scopus 로고    scopus 로고
    • Computational methods to estimate drug development parameters
    • Podlogar BL, Muegge I, Brice LJ: Computational methods to estimate drug development parameters. Curr Opin Drug Discovery Dev (2001) 4(1):102-109. An overview of the literature on computational methods that predict ADMET.
    • (2001) Curr Opin Drug Discovery Dev , vol.4 , Issue.1 , pp. 102-109
    • Podlogar, B.L.1    Muegge, I.2    Brice, L.J.3
  • 3
    • 0034980970 scopus 로고    scopus 로고
    • Design strategies for building drug-like chemical libraries
    • Mitchell T, Showell GA: Design strategies for building drug-like chemical libraries. Curr Opin Drug Discovery Dev (2001) 4(3):314-318. A good overview on the state of ADME prediction.
    • (2001) Curr Opin Drug Discovery Dev , vol.4 , Issue.3 , pp. 314-318
    • Mitchell, T.1    Showell, G.A.2
  • 4
    • 0034458681 scopus 로고    scopus 로고
    • Present and future in vitro approaches for drug metabolism
    • Ekins S, Ring BJ, Grace J, McRobie-Belle DJ, Wrighton SA: Present and future in vitro approaches for drug metabolism. J Pharmacol Toxicol Methods (2000) 44(1):313-324. A historical overview of in silico ADME prediction from an in vitro approach.
    • (2000) J Pharmacol Toxicol Methods , vol.44 , Issue.1 , pp. 313-324
    • Ekins, S.1    Ring, B.J.2    Grace, J.3    McRobie-Belle, D.J.4    Wrighton, S.A.5
  • 6
    • 0034687231 scopus 로고    scopus 로고
    • Prediction of drug absorption using multivariate statistics
    • Egan WJ, Merz KM, Baldwin JJ: Prediction of drug absorption using multivariate statistics. J Med Chem (2000) 43(21):3867-3877.
    • (2000) J Med Chem , vol.43 , Issue.21 , pp. 3867-3877
    • Egan, W.J.1    Merz, K.M.2    Baldwin, J.J.3
  • 7
    • 0004315104 scopus 로고    scopus 로고
    • Mannhold R, Kubinyi H, Timmerman H (Eds), Wiley-VCH Verlag GmbH, Weinheim, Germany
    • Todeschini R, Consonni V: Handbook of Molecular Descriptors. Mannhold R, Kubinyi H, Timmerman H (Eds), Wiley-VCH Verlag GmbH, Weinheim, Germany (2000).
    • (2000) Handbook of Molecular Descriptors
    • Todeschini, R.1    Consonni, V.2
  • 8
    • 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 JS, Morize I, Menard PR, Cheney DL, Hulme C, Labaudiniere RF: 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(17):3251-3264. Four-point pharmacophore bit strings are able to capture chirality-dependent 3D-pharmacophore pattern information.
    • (1999) J Med Chem , vol.42 , Issue.17 , 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
  • 9
    • 0033649177 scopus 로고    scopus 로고
    • Library design and virtual screening using multiple 4-point pharmacophore fingerprints
    • Mason JS, Cheney DL: Library design and virtual screening using multiple 4-point pharmacophore fingerprints. Pacific Symp Biocomput (2000)5:576-587.
    • (2000) Pacific Symp Biocomput , vol.5 , pp. 576-587
    • Mason, J.S.1    Cheney, D.L.2
  • 10
    • 0036740917 scopus 로고    scopus 로고
    • Why do we need so many chemical similarity search methods?
    • Sheridan RP, Kearsley SK: Why do we need so many chemical similarity search methods? Drug Disc Today (2002) 7(17):903-911.
    • (2002) Drug Disc Today , vol.7 , Issue.17 , pp. 903-911
    • Sheridan, R.P.1    Kearsley, S.K.2
  • 11
    • 0035324941 scopus 로고    scopus 로고
    • Comparison of knowledge-based and distance geometry approaches for generation of molecular conformations
    • Feuston BP, Miller MD, Culberson JC, Nachbar RB, Kearsley SK: Comparison of knowledge-based and distance geometry approaches for generation of molecular conformations. J Chem Inf Comput Sc (2001) 41(3):754-763. Describes a knowledge-based approach to generate molecular conformations, using physicochemical properties to facilitate early drug development.
    • (2001) J Chem Inf Comput Sc , vol.41 , Issue.3 , pp. 754-763
    • Feuston, B.P.1    Miller, M.D.2    Culberson, J.C.3    Nachbar, R.B.4    Kearsley, S.K.5
  • 12
    • 0030815956 scopus 로고    scopus 로고
    • A virtual screening approach applied to the search for trypanothione reductase inhibitors
    • Horvath D: A virtual screening approach applied to the search for trypanothione reductase inhibitors. J Med Chem (1997) 40(15):2412-2423.
    • (1997) J Med Chem , vol.40 , Issue.15 , pp. 2412-2423
    • Horvath, D.1
  • 13
    • 0002123285 scopus 로고    scopus 로고
    • High-throughput conformational sampling and fuzzy similarity metrics: A novel approach to similarity searching and focused combinatorial library design and its role in the drug discovery laboratory
    • Ghose AK, Viswanadhan VN (Eds), Marcel Dekker, New York, NY, USA
    • Horvath D: High-throughput conformational sampling and fuzzy similarity metrics: A novel approach to similarity searching and focused combinatorial library design and its role in the drug discovery laboratory. In: Combinatorial Library Design and Evaluation: Principles, Software, Tools and Applications in Drug Discovery. Ghose AK, Viswanadhan VN (Eds), Marcel Dekker, New York, NY, USA (2001):429-472. The development of pharmacophore-based fuzzy molecular descriptors for high-throughput library design and QSAR analysis is presented.
    • (2001) Combinatorial Library Design and Evaluation: Principles, Software, Tools and Applications in Drug Discovery , pp. 429-472
    • Horvath, D.1
  • 14
    • 0029970338 scopus 로고    scopus 로고
    • Evolutionary optimization in quantitative structure-activity relationship: An application of genetic neural networks
    • So SS, Karplus M: Evolutionary optimization in quantitative structure-activity relationship: An application of genetic neural networks. J Med Chem (1996) 39(7):1521-1530. A genetic algorithm and an artificial neural network are combined for QSAR studies.
    • (1996) J Med Chem , vol.39 , Issue.7 , pp. 1521-1530
    • So, S.S.1    Karplus, M.2
  • 15
    • 0028467707 scopus 로고
    • Application of genetic function approximation to quantitative structure-activity relationships and quantitative structure-property relationships
    • Rogers D, Hopfinger AJ: Application of genetic function approximation to quantitative structure-activity relationships and quantitative structure-property relationships. J Chem Inf Comput Sci (1994) 34(4):854-866.
    • (1994) J Chem Inf Comput Sci , vol.34 , Issue.4 , pp. 854-866
    • Rogers, D.1    Hopfinger, A.J.2
  • 16
    • 0036001096 scopus 로고    scopus 로고
    • Molecular quantum similarity and the fundamentals of QSAR
    • Besalu E, Girones X, Amat L, Carbo-Dorca R: Molecular quantum similarity and the fundamentals of QSAR. Acc Chem Res (2002) 35(4):289-295.
    • (2002) Acc Chem Res , vol.35 , Issue.4 , pp. 289-295
    • Besalu, E.1    Girones, X.2    Amat, L.3    Carbo-Dorca, R.4
  • 17
    • 0035286778 scopus 로고    scopus 로고
    • Caco-2 monolayers in experimental and theoretical predictions of drug transport
    • Artursson P, Palm K, Luthman K: Caco-2 monolayers in experimental and theoretical predictions of drug transport. Adv Drug Deliv Rev (2001) 46(1-3):27-43.
    • (2001) Adv Drug Deliv Rev , vol.46 , Issue.1-3 , pp. 27-43
    • Artursson, P.1    Palm, K.2    Luthman, K.3
  • 18
    • 0036489462 scopus 로고    scopus 로고
    • The 'latent membrane permeability' concept: QSPR analysis of inter/intralaboratory variable Caco-2 permeability
    • Yamashita F, Fujiwara S, Hashida M: The 'latent membrane permeability' concept: QSPR analysis of inter/intralaboratory variable Caco-2 permeability. J Chem Inf Comput Sci (2002) 42(2):408-413.
    • (2002) J Chem Inf Comput Sci , vol.42 , Issue.2 , pp. 408-413
    • Yamashita, F.1    Fujiwara, S.2    Hashida, M.3
  • 19
    • 0025311288 scopus 로고
    • Epithelial transport of drugs in cell culture. I: A model for studying the passive diffusion of drugs over intestinal absorptive (Caco-2) cells
    • Artursson P: Epithelial transport of drugs in cell culture. I: A model for studying the passive diffusion of drugs over intestinal absorptive (Caco-2) cells. J Pharm Sci (1990) 79(6):476-482. This paper and reference [20] describe the use of Caco2 cells to model intestinal permeabilily.
    • (1990) J Pharm Sci , vol.79 , Issue.6 , pp. 476-482
    • Artursson, P.1
  • 20
    • 0025329248 scopus 로고
    • Epithelial transport of drugs in cell culture. II: Effect of extracellular calcium concentration on the paracellular transport of drugs of different lipophilicities across monolayers of intestinal epithelial (Caco-2) cells
    • Artursson P, Magnusson C: Epithelial transport of drugs in cell culture. II: Effect of extracellular calcium concentration on the paracellular transport of drugs of different lipophilicities across monolayers of intestinal epithelial (Caco-2) cells. J Pharm Sci (1990) 79(7):595-600. This paper and reference [19] describe the use of Caco2 cells to model intestinal permeability.
    • (1990) J Pharm Sci , vol.79 , Issue.7 , pp. 595-600
    • Artursson, P.1    Magnusson, C.2
  • 21
    • 0036229852 scopus 로고    scopus 로고
    • Drugs as P-glycoprotein substrates, inhibitors, and inducers
    • Kim RB: Drugs as P-glycoprotein substrates, inhibitors, and inducers. Drug Metab Rev (2002) 34(1-2):47-54.
    • (2002) Drug Metab Rev , vol.34 , Issue.1-2 , pp. 47-54
    • Kim, R.B.1
  • 23
    • 0032585545 scopus 로고    scopus 로고
    • Evaluation of dynamic polar molecular surface area as predictor of drug absorption: Comparison with other computational and experimental predictors
    • Palm K, Luthman K, Ungell AL, Strandlund G, Beigi F, Lundahl P, Artursson P: Evaluation of dynamic polar molecular surface area as predictor of drug absorption: Comparison with other computational and experimental predictors. J Med Chem (1998) 41(27):5382-5392. A good overview of the relationship between various melecular descriptors and transport of drugs across the intestinal epithelium.
    • (1998) J Med Chem , vol.41 , Issue.27 , pp. 5382-5392
    • Palm, K.1    Luthman, K.2    Ungell, A.L.3    Strandlund, G.4    Beigi, F.5    Lundahl, P.6    Artursson, P.7
  • 24
    • 0033999569 scopus 로고    scopus 로고
    • Development of predictive pharmacokinetic simulation models for drug discovery
    • Norris DA, Leesman GD, Sinko PJ, Grass GM: Development of predictive pharmacokinetic simulation models for drug discovery. J Control Release (2000) 65(1-2):55-62.
    • (2000) J Control Release , vol.65 , Issue.1-2 , pp. 55-62
    • Norris, D.A.1    Leesman, G.D.2    Sinko, P.J.3    Grass, G.M.4
  • 25
    • 0032189375 scopus 로고    scopus 로고
    • Estimation of permeability by passive diffusion through Caco-2 cell monolayers using the drugs' lipophilicity and molecular weight
    • Camenisch G, Alsenz J, van de Waterbeemd H, Folkers G: Estimation of permeability by passive diffusion through Caco-2 cell monolayers using the drugs' lipophilicity and molecular weight. Eur J Pharm Sci (1998) 6(4):313-319. An absorption model for passive diffusion through biological membranes is described.
    • (1998) Eur J Pharm Sci , vol.6 , Issue.4 , pp. 313-319
    • Camenisch, G.1    Alsenz, J.2    Van de Waterbeemd, H.3    Folkers, G.4
  • 26
    • 0030909506 scopus 로고    scopus 로고
    • The influence of culture time and passage number on the morphological and physiological development of Caco-2 cells
    • Briske-Anderson MJ, Finley JW, Newman SM: The influence of culture time and passage number on the morphological and physiological development of Caco-2 cells. Proc Soc Exp Biol Med (1997) 214(3):248-257. The inherent variability in Caco2 cell models and the need to closely monitor culture characteristics during growth and differentiation are described.
    • (1997) Proc Soc Exp Biol Med , vol.214 , Issue.3 , pp. 248-257
    • Briske-Anderson, M.J.1    Finley, J.W.2    Newman, S.M.3
  • 27
    • 0035369825 scopus 로고    scopus 로고
    • Genetic susceptibility to adverse drug reactions
    • Pirmohamed M, Park BK: Genetic susceptibility to adverse drug reactions. Trends Pharmacol Sci (2001) 22(6):298-305. A good overview of the relationship between CYP polymorphisms and ADRs.
    • (2001) Trends Pharmacol Sci , vol.22 , Issue.6 , pp. 298-305
    • Pirmohamed, M.1    Park, B.K.2
  • 28
    • 0029783934 scopus 로고    scopus 로고
    • Neighborhood behavior: A useful concept for validation of 'molecular diversity' descriptors
    • Patterson DE, Cramer RD, Ferguson AM, Clark RD, Weinberger LE: Neighborhood behavior: A useful concept for validation of 'molecular diversity' descriptors. J Med Chem (1996) 39(16):3049-3059. The principle of 'similar compounds behave similarly' in their biological properties is formalized; the basis of the neighborhood approach for modeling biological properties is also provided.
    • (1996) J Med Chem , vol.39 , Issue.16 , pp. 3049-3059
    • Patterson, D.E.1    Cramer, R.D.2    Ferguson, A.M.3    Clark, R.D.4    Weinberger, L.E.5
  • 29
    • 0037365125 scopus 로고    scopus 로고
    • Neighborhood behavior of in silico structural spaces with respect to in vitro activity spaces - A novel understanding of the molecular similarity principle in the context of multiple receptor binding profiles
    • in press
    • Horvath D, Jeandenans C: Neighborhood behavior of in silico structural spaces with respect to in vitro activity spaces - A novel understanding of the molecular similarity principle in the context of multiple receptor binding profiles. J Chem Inf Comput Sci (2003): in press. An analysis of the inter-relationship between structural spaces and activity spaces from an experimental receptor binding profile ('neighborhood behavoir') and the development of a formalism of 'molecular similarly principle' for characterizing drug molecules are presented.
    • (2003) J Chem Inf Comput Sci
    • Horvath, D.1    Jeandenans, C.2
  • 30
    • 0037361990 scopus 로고    scopus 로고
    • Neighborhood behavior of in silico structural spaces with respect to in vitro activity spaces - A benchmark for neighborhood behavior assessment of different in silico similarity metrics
    • in press
    • Horvath D, Jeandenans C: Neighborhood behavior of in silico structural spaces with respect to in vitro activity spaces - A benchmark for neighborhood behavior assessment of different in silico similarity metrics. J Chem Inf Comput Sci (2003): in press.
    • (2003) J Chem Inf Comput Sci
    • Horvath, D.1    Jeandenans, C.2
  • 31
    • 0041670934 scopus 로고    scopus 로고
    • Neighborhood behavior. Fuzzy molecular descriptors and their influence on the relationship between structural similarity and property similarity
    • in press
    • Horvath D, Mao B: Neighborhood behavior. Fuzzy molecular descriptors and their influence on the relationship between structural similarity and property similarity. Quant Struct Act Relatsh (2003): in press.
    • (2003) Quant Struct Act Relatsh
    • Horvath, D.1    Mao, B.2
  • 32
    • 0002013455 scopus 로고    scopus 로고
    • ComPharm - Automated comparative analysis of pharmacophoric patterns and derived QSAR approaches, novel tools in high throughput drug discovery. A proof of concept study applied to farnesyl protein transferase Inhibitor design
    • Diudea M (Ed), Nova Science Publishers, New York, NY, USA
    • Horvath D: ComPharm - Automated comparative analysis of pharmacophoric patterns and derived QSAR approaches, novel tools in high throughput drug discovery. A proof of concept study applied to farnesyl protein transferase Inhibitor design. In: QSPR/QSAR Studies by Molecular Descriptors. Diudea M (Ed), Nova Science Publishers, New York, NY, USA (2001):395-439. Describes the development of a framework for incorporating conformational and structural information of target molecules relative to a reference molecule into pharmacophore descriptors, on the basis of automated, GA-driven molecular overlays of the target.
    • (2001) QSPR/QSAR Studies by Molecular Descriptors , pp. 395-439
    • Horvath, D.1
  • 33
    • 0036606204 scopus 로고    scopus 로고
    • ConsDock: A new program for the consensus analysis of protein-ligand interactions
    • Paul N, Rognan D: ConsDock: A new program for the consensus analysis of protein-ligand interactions. Proteins (2002) 47(4):521-533. This paper shows how consensus scoring of several singular-docking programs is a good approach for the identification of potential hits from the protein-based virtual screening of chemical libraries.
    • (2002) Proteins , vol.47 , Issue.4 , pp. 521-533
    • Paul, N.1    Rognan, D.2
  • 34
    • 0035438402 scopus 로고    scopus 로고
    • How does consensus scoring work for virtual library screening? An idealized computer experiment
    • Wang R, Wang S: How does consensus scoring work for virtual library screening? An idealized computer experiment. J Chem Inf Comput Sci (2001) 41(5):1422-1426. A consensus scoring methodology is reviewed.
    • (2001) J Chem Inf Comput Sci , vol.41 , Issue.5 , pp. 1422-1426
    • Wang, R.1    Wang, S.2
  • 35
    • 0042395006 scopus 로고    scopus 로고
    • Method of identification of leads or active compounds. WO-09915894 (1999)
    • CEREP (Jean T, Chapelain B): Method of identification of leads or active compounds. WO-09915894 (1999). A method for selecting active compounds (leads) from libraries to facilitate drug discovery.
    • Jean, T.1    Chapelain, B.2
  • 36
    • 0042395007 scopus 로고    scopus 로고
    • Method of virtual retrieval of analogs of lead compounds. WO-09923587 (1999)
    • CEREP (Horvath D): Method of virtual retrieval of analogs of lead compounds. WO-09923587 (1999). A method for generating fingerprints of lead compounds and comparing those fingerprints to a virtual library.
    • Horvath, D.1


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