메뉴 건너뛰기




Volumn , Issue , 2013, Pages 1273-1296

In silico methods

Author keywords

[No Author keywords available]

Indexed keywords


EID: 84923354974     PISSN: None     EISSN: None     Source Type: Book    
DOI: 10.1007/978-3-642-25240-2_55     Document Type: Chapter
Times cited : (19)

References (56)
  • 1
    • 0000179727 scopus 로고
    • Carcinogens are mutagens: A simple test system combining liver homogenates for activation and bacteria for detection
    • Ames BN, Durston WE, Yamasaki E, Lee FD (1973) Carcinogens are mutagens: a simple test system combining liver homogenates for activation and bacteria for detection. Proc Natl Acad Sci USA 70:2281-2285
    • (1973) Proc Natl Acad Sci USA , vol.70 , pp. 2281-2285
    • Ames, B.N.1    Durston, W.E.2    Yamasaki, E.3    Lee, F.D.4
  • 2
    • 55649101632 scopus 로고    scopus 로고
    • Fda toxicity databases and real-time data entry
    • Arvidson KB (2008) FDA toxicity databases and real-time data entry. Toxicol Appl Pharmacol 233:17-19
    • (2008) Toxicol Appl Pharmacol , vol.233 , pp. 17-19
    • Arvidson, K.B.1
  • 3
    • 0035415660 scopus 로고    scopus 로고
    • The computational prediction of toxicity
    • Barratt MD, Rodford RA (2001) The computational prediction of toxicity. Curr Opin Chem Biol 5:383-388
    • (2001) Curr Opin Chem Biol , vol.5 , pp. 383-388
    • Barratt, M.D.1    Rodford, R.A.2
  • 4
    • 0034529708 scopus 로고    scopus 로고
    • Development of an expert system rulebase for the prospective identification of photoallergens
    • Barratt MD, Castell JV, Miranda MA, Langowski JJ (2000) Development of an expert system rulebase for the prospective identification of photoallergens. J Photochem Photobiol B 58:54-61
    • (2000) J Photochem Photobiol B , vol.58 , pp. 54-61
    • Barratt, M.D.1    Castell, J.V.2    Miranda, M.A.3    Langowski, J.J.4
  • 5
    • 0030941637 scopus 로고    scopus 로고
    • Computational predictive programs (Expert systems) in toxicology
    • Benfenati E, Gini G (1997) Computational predictive programs (expert systems) in toxicology. Toxicology 119:213-225
    • (1997) Toxicology , vol.119 , pp. 213-225
    • Benfenati, E.1    Gini, G.2
  • 6
    • 0029912210 scopus 로고    scopus 로고
    • Quantitative structure-activity relationship (Qsar) studies of mutagens and carcinogens
    • Benigni R, Giuliani A (1996) Quantitative structure-activity relationship (QSAR) studies of mutagens and carcinogens. Med Res Rev 16:267-284
    • (1996) Med Res Rev , vol.16 , pp. 267-284
    • Benigni, R.1    Giuliani, A.2
  • 7
    • 0034301460 scopus 로고    scopus 로고
    • Quantitative structure-activity relationships of mutagenic and carcinogenic aromatic amines
    • Benigni R, Giuliani A, Franke R, Gruska A (2000) Quantitative structure-activity relationships of mutagenic and carcinogenic aromatic amines. Chem Rev 100:3697-3714
    • (2000) Chem Rev , vol.100 , pp. 3697-3714
    • Benigni, R.1    Giuliani, A.2    Franke, R.3    Gruska, A.4
  • 8
    • 33644855553 scopus 로고    scopus 로고
    • Decision tree methods in pharmaceutical research
    • Blower PE, Cross KP (2006) Decision tree methods in pharmaceutical research. Curr Top Med Chem 6:31-39
    • (2006) Curr Top Med Chem , vol.6 , pp. 31-39
    • Blower, P.E.1    Cross, K.P.2
  • 10
    • 0004185852 scopus 로고    scopus 로고
    • Wirkstoffdesign
    • Spektrum Akademischer V, erlag, Heidelberg/Berlin/Oxford
    • Boehm HJ, Klebe G, Kubinyi H (1996) Wirkstoffdesign. Der Weg zum Arzneimittel. Spektrum Akademischer Verlag, Heidelberg/Berlin/Oxford
    • (1996) Der Weg Zum Arzneimittel
    • Boehm, H.J.1    Klebe, G.2    Kubinyi, H.3
  • 11
    • 0036319482 scopus 로고    scopus 로고
    • Comparison of the computer programs derek and topkat to predict bacterial mutagenicity
    • Toxicity prediction by komputer assisted tec, hnology. Mutagenesis
    • Cariello NF, Wilson JD, Britt BH, Wedd DJ, Burlinson B, Gombar V (2002) Comparison of the computer programs DEREK and TOPKAT to predict bacterial mutagenicity. Deductive estimation of risk from existing knowledge. Toxicity prediction by komputer assisted technology. Mutagenesis 17:321-329
    • (2002) Deductive Estimation of Risk from Existing Knowledge , vol.17 , pp. 321-329
    • Cariello, N.F.1    Wilson, J.D.2    Britt, B.H.3    Wedd, D.J.4    Burlinson, B.5    Gombar, V.6
  • 13
    • 0142124182 scopus 로고    scopus 로고
    • Finding discriminating structural features byreassembling common building blocks
    • Cross KP, Myatt G, Yang C, Fligner MA, Verducci JS, Blower PE Jr (2003) Finding discriminating structural features by reassembling common building blocks. J Med Chem 46:4770-4775
    • (2003) J Med Chem , vol.46 , pp. 4770-4775
    • Cross, K.P.1    Myatt, G.2    Yang, C.3    Fligner, M.A.4    Verducci, J.S.5    Blower, P.E.6
  • 14
    • 0042311620 scopus 로고    scopus 로고
    • Identification of structural features and associated mechanisms of action for carcinogens in rats
    • Cunningham AR, Klopman G, Rosenkranz HS (1998) Identification of structural features and associated mechanisms of action for carcinogens in rats. Mutat Res 405:9-27
    • (1998) Mutat Res , vol.405 , pp. 9-27
    • Cunningham, A.R.1    Klopman, G.2    Rosenkranz, H.S.3
  • 15
    • 0042355457 scopus 로고    scopus 로고
    • In silico prediction of drug toxicity
    • Dearden JC (2003) In silico prediction of drug toxicity. J Comput Aided Mol Des 17:119-127
    • (2003) J Comput Aided Mol Des , vol.17 , pp. 119-127
    • Dearden, J.C.1
  • 16
    • 0026516590 scopus 로고
    • Qsar investigation of the role of hydrophobicity in regulating mutagenicity in the ames test: 1
    • Debnath AK, Debnath G, Shusterman AJ, Hansch C (1992) QSAR investigation of the role of hydrophobicity in regulating mutagenicity in the Ames test: 1. Mutagenicity of aromatic and heteroaromatic amines in Salmonella typhimurium TA98 and TA100. Environ Mol Mutagen 19:37-52
    • (1992) Environ Mol Mutagen , vol.19 , pp. 37-52
    • Debnath, A.K.1    Debnath, G.2    Shusterman, A.J.3    Hansch, C.4
  • 17
    • 0035147663 scopus 로고    scopus 로고
    • Computational methods to predict drug safety liabilities
    • Durham SK, Pearl GM (2001) Computational methods to predict drug safety liabilities. Curr Opin Drug Discov Devel 4:110-115
    • (2001) Curr Opin Drug Discov Devel , vol.4 , pp. 110-115
    • Durham, S.K.1    Pearl, G.M.2
  • 18
    • 0027954402 scopus 로고
    • International commission for protection against environmental mutagens and carcinogens
    • Use of SAR in computer-assisted prediction of carcinogenicity and mutagenicity of chemicals by the TOPKAT program
    • Enslein K, Gombar VK, Blake BW (1994) International commission for protection against environmental mutagens and carcinogens. Use of SAR in computer-assisted prediction of carcinogenicity and mutagenicity of chemicals by the TOPKAT program. Mutat Res 305:47-61
    • (1994) Mutat Res , vol.305 , pp. 47-61
    • Enslein, K.1    Gombar, V.K.2    Blake, B.W.3
  • 19
    • 79959700975 scopus 로고    scopus 로고
    • The incidence of positive results in the mouse lymphoma tk assay (Mla) in pharmaceutical screening and their prediction by multicase mc4pc
    • Fellows MD, Boyer S, O’Donovan MR (2011) The incidence of positive results in the mouse lymphoma TK assay (MLA) in pharmaceutical screening and their prediction by MultiCase MC4PC. Mutagenesis 26:529-532
    • (2011) Mutagenesis , vol.26 , pp. 529-532
    • Fellows, M.D.1    Boyer, S.2    O’donovan, M.R.3
  • 20
    • 55849105214 scopus 로고    scopus 로고
    • Towards standards for data exchange and integration and their impact on a public database such as cebs (Chemical effects in biological systems)
    • Fostel JM (2008) Towards standards for data exchange and integration and their impact on a public database such as CEBS (Chemical Effects in Biological Systems). Toxicol Appl Pharmacol 233:54-62
    • (2008) Toxicol Appl Pharmacol , vol.233 , pp. 54-62
    • Fostel, J.M.1
  • 21
    • 33947485697 scopus 로고
    • A mathematical contribution to structure activity studies
    • Free SM Jr, Wilson JW (1964) A mathematical contribution to structure activity studies. J Med Chem 7:395-399
    • (1964) J Med Chem , vol.7 , pp. 395-399
    • Free, S.M.1    Wilson, J.W.2
  • 22
    • 77249175263 scopus 로고    scopus 로고
    • Prediction of drug-related cardiac adverse effects in humans-b: Use of qsar programs for early detection of drug-induced cardiac toxicities
    • Frid AA, Matthews EJ (2010) Prediction of drug-related cardiac adverse effects in humans-B: use of QSAR programs for early detection of drug-induced cardiac toxicities. Regul Toxicol Pharmacol 56:276-289
    • (2010) Regul Toxicol Pharmacol , vol.56 , pp. 276-289
    • Frid, A.A.1    Matthews, E.J.2
  • 23
    • 0030278197 scopus 로고    scopus 로고
    • Assessment of n-octanol/water partition coefficient: When is the assessment reliable?
    • Gombar VK, Enslein K (1996) Assessment of n-octanol/water partition coefficient: when is the assessment reliable? J Chem Inf Comput Sci 36:1127-1134
    • (1996) J Chem Inf Comput Sci , vol.36 , pp. 1127-1134
    • Gombar, V.K.1    Enslein, K.2
  • 24
    • 0037204541 scopus 로고    scopus 로고
    • Computer systems for the prediction of toxicity: An update
    • Greene N (2002) Computer systems for the prediction of toxicity: an update. Adv Drug Deliv Rev 54:417-431
    • (2002) Adv Drug Deliv Rev , vol.54 , pp. 417-431
    • Greene, N.1
  • 25
    • 0032619762 scopus 로고    scopus 로고
    • Knowledge-based expert systems for toxicity and metabolism prediction: Derek, star and meteor
    • Greene N, Judson PN, Langowski JJ, Marchant CA (1999) Knowledge-based expert systems for toxicity and metabolism prediction: DEREK, StAR and METEOR. Sar QSAR Environ Res 10:299-314
    • (1999) SAR QSAR Environ Res , vol.10 , pp. 299-314
    • Greene, N.1    Judson, P.N.2    Langowski, J.J.3    Marchant, C.A.4
  • 26
    • 0242677271 scopus 로고
    • A quantitative approach to biochemical struc-ture-activity relationships
    • Hansch C (1969) A quantitative approach to biochemical struc-ture-activity relationships. Acc Chem Res 2:232-239
    • (1969) Acc Chem Res , vol.2 , pp. 232-239
    • Hansch, C.1
  • 27
    • 0040914011 scopus 로고
    • P-o-p- analysis. A method for the correlation of biological activity and chemical struct
    • Hansch C, Fujita T (1964) p-o-p- analysis. A method for the correlation of biological activity and chemical structure. J Am Chem Soc 86:1616-1626
    • (1964) J am Chem Soc , vol.86 , pp. 1616-1626
    • Hansch, C.1    Fujita, T.2
  • 28
    • 34447521097 scopus 로고
    • Correlation of biological activity of phenoxyacetic acids with hammett substituent constants and partition coefficients
    • Hansch C, Maloney PP, Fujita T, Muir RM (1962) Correlation of biological activity of phenoxyacetic acids with Hammett substituent constants and partition coefficients. Nature 194:178-180
    • (1962) Nature , vol.194 , pp. 178-180
    • Hansch, C.1    Maloney, P.P.2    Fujita, T.3    Muir, R.M.4
  • 29
    • 79959434611 scopus 로고    scopus 로고
    • Comparative evaluation of in silico systems for ames test mutagenicity prediction: Scope and limitations
    • Hillebrecht A, Muster W, Brigo A, Kansy M, Weiser T, Singer T (2011) Comparative evaluation of in silico systems for Ames test mutagenicity prediction: scope and limitations. Chem Res Toxicol 24:843-854
    • (2011) Chem Res Toxicol , vol.24 , pp. 843-854
    • Hillebrecht, A.1    Muster, W.2    Brigo, A.3    Kansy, M.4    Weiser, T.5    Singer, T.6
  • 30
    • 0021529312 scopus 로고
    • Artificial intelligence approach to structure-activity studies: Computer automated structure evaluation of biological activity of organic molecules
    • Klopman G (1984) Artificial intelligence approach to structure-activity studies: computer automated structure evaluation of biological activity of organic molecules. J Am Chem Soc 106:7315-7321
    • (1984) J am Chem Soc , vol.106 , pp. 7315-7321
    • Klopman, G.1
  • 31
    • 0028157137 scopus 로고
    • Approaches to sar in carcinogenesis and mutagenesis. Prediction of carcinogenicity/mutagenicity using multi-case
    • Klopman G, Rosenkranz HS (1994) Approaches to SAR in carcinogenesis and mutagenesis. Prediction of carcinogenicity/mutagenicity using MULTI-Case. Mutat Res 305:33-46
    • (1994) Mutat Res , vol.305 , pp. 33-46
    • Klopman, G.1    Rosenkranz, H.S.2
  • 32
    • 0036793297 scopus 로고    scopus 로고
    • From narcosis to hyperspace: The history of qsar
    • Kubinyi H (2002) From narcosis to hyperspace: the history of QSAR. Quant Struct Act Relat 21:348-356
    • (2002) Quant Struct Act Relat , vol.21 , pp. 348-356
    • Kubinyi, H.1
  • 33
    • 33750927006 scopus 로고    scopus 로고
    • Structure-activity relationships for skin sensitization: Recent improvements to derek for windows
    • Langton K, Patlewicz GY, Long A, Marchant CA, Basketter DA (2006) Structure-activity relationships for skin sensitization: recent improvements to Derek for Windows. Contact Dermatitis 55:342-347
    • (2006) Contact Dermatitis , vol.55 , pp. 342-347
    • Langton, K.1    Patlewicz, G.Y.2    Long, A.3    Marchant, C.A.4    Basketter, D.A.5
  • 35
    • 0029822722 scopus 로고    scopus 로고
    • Prediction of rodent carcinogenicity using the derek system for 30 chemicals currently being tested by the national toxicology program
    • Marchant CA (1996) Prediction of rodent carcinogenicity using the DEREK system for 30 chemicals currently being tested by the national toxicology program. Environ Health Perspect 1048:1065-1073
    • (1996) Environ Health Perspect , vol.1048 , pp. 1065-1073
    • Marchant, C.A.1
  • 36
    • 40949161450 scopus 로고    scopus 로고
    • In silico tools for sharing data and knowledge on toxicity and metabolism: Derek for windows, meteor, and vitic
    • Marchant CA, Briggs KA, Long A (2008) In silico tools for sharing data and knowledge on toxicity and metabolism: Derek for Windows, Meteor, and Vitic. Toxicol Mech Methods 18:177-187
    • (2008) Toxicol Mech Methods , vol.18 , pp. 177-187
    • Marchant, C.A.1    Briggs, K.A.2    Long, A.3
  • 37
    • 0032458218 scopus 로고    scopus 로고
    • A new highly specific method for predicting the carcinogenic potential of pharmaceuticals in rodents using enhanced mcase qsar-es software
    • Matthews EJ, Contrera JF (1998) A new highly specific method for predicting the carcinogenic potential of pharmaceuticals in rodents using enhanced MCASE QSAR-ES software. Regul Tox Pharmacol 28:242-264
    • (1998) Regul Tox Pharmacol , vol.28 , pp. 242-264
    • Matthews, E.J.1    Contrera, J.F.2
  • 38
    • 40949145715 scopus 로고    scopus 로고
    • Combined use of mc4pc, mdl-qsar, bioepisteme, leadscope pdm, and derek for windows software to achieve high-performance, high-confidence, mode of action-based predictions of chemical carcinogenesis in rodents
    • Matthews EJ, Kruhlak NL, Benz RD, Contrera JF, Marchant CA, Yang C (2008) Combined use of MC4PC, MDL-QSAR, BioEpisteme, Leadscope PDM, and Derek for Windows software to achieve high-performance, high-confidence, mode of action-based predictions of chemical carcinogenesis in rodents. Toxicol Mech Methods 18:189-206
    • (2008) Toxicol Mech Methods , vol.18 , pp. 189-206
    • Matthews, E.J.1    Kruhlak, N.L.2    Benz, R.D.3    Contrera, J.F.4    Marchant, C.A.5    Yang, C.6
  • 39
    • 41149153371 scopus 로고    scopus 로고
    • An evaluation of the predictive ability of the qsar software packages, derek, hazardexpert and topkat, to describe chemically-induced skin irritation
    • Mombelli E (2008) An evaluation of the predictive ability of the QSAR software packages, DEREK, HAZARDEXPERT and TOPKAT, to describe chemically-induced skin irritation. Altern Lab Anim 36:15-24
    • (2008) Altern Lab Anim , vol.36 , pp. 15-24
    • Mombelli, E.1
  • 40
    • 0142088806 scopus 로고    scopus 로고
    • Quantitative struc-ture-activity relationships for predicting mutagenicity and carcinogenicity
    • www.multicase.com
    • MultiCase homepage. Www.multicase.com Patlewicz G, Rodford R, Walker JD (2003) Quantitative struc-ture-activity relationships for predicting mutagenicity and carcinogenicity. Environ Toxicol Chem 22:1885-1893
    • (2003) Environ Toxicol Chem , vol.22 , pp. 1885-1893
    • Patlewicz, G.1    Rodford, R.2    Walker, J.D.3
  • 41
    • 0142026020 scopus 로고    scopus 로고
    • Quantitative structure-activity relationship methods: Perspectives on drug discovery and toxicology
    • Perkins R, Fang H, Tong W, Welsh WJ (2003) Quantitative structure-activity relationship methods: perspectives on drug discovery and toxicology. Environ Toxicol Chem 22:1666-1679
    • (2003) Environ Toxicol Chem , vol.22 , pp. 1666-1679
    • Perkins, R.1    Fang, H.2    Tong, W.3    Welsh, W.J.4
  • 42
    • 0032565550 scopus 로고    scopus 로고
    • Structure-based methods for predicting mutagenicity and carcinogenicity: Are we there yet?
    • Richard AM (1998) Structure-based methods for predicting mutagenicity and carcinogenicity: are we there yet? Mutat Res 400:493-507
    • (1998) Mutat Res , vol.400 , pp. 493-507
    • Richard, A.M.1
  • 43
    • 0036491315 scopus 로고    scopus 로고
    • Ai and sar approaches for predicting chemical carcinogenicity: Survey and status report
    • Richardt AM, Benigni R (2002) AI and SAR approaches for predicting chemical carcinogenicity: survey and status report. Sar QSAR Environ Res 13:1-19
    • (2002) SAR QSAR Environ Res , vol.13 , pp. 1-19
    • Richardt, A.M.1    Benigni, R.2
  • 47
    • 40949161033 scopus 로고    scopus 로고
    • Multicase expert systems and the reach initiative
    • Saiakhov RD, Klopman G (2008) MultiCASE expert systems and the REACH initiative. Toxicol Mech Methods 18:159-175
    • (2008) Toxicol Mech Methods , vol.18 , pp. 159-175
    • Saiakhov, R.D.1    Klopman, G.2
  • 48
    • 77957244310 scopus 로고    scopus 로고
    • Benchmark performance of multicase inc. Software in ames mutagenicity set
    • Saiakhov RD, Klopman G (2010) Benchmark performance of MultiCASE Inc. Software in Ames mutagenicity set. J Chem Inf Model 50:1521
    • (2010) J Chem Inf Model , vol.50 , pp. 1521
    • Saiakhov, R.D.1    Klopman, G.2
  • 49
    • 0025863682 scopus 로고
    • Computer prediction of possible toxic action from chemical structure; the derek system
    • Sanderson DM, Earnshaw CG (1991) Computer prediction of possible toxic action from chemical structure; the DEREK system. Hum Exp Toxicol 10:261-273
    • (1991) Hum Exp Toxicol , vol.10 , pp. 261-273
    • Sanderson, D.M.1    Earnshaw, C.G.2
  • 51
    • 2442548465 scopus 로고    scopus 로고
    • Assessment of the sensitivity of the computational programs derek, topkat, and mcase in the prediction of the genotoxicity of pharmaceutical molecules
    • Snyder RD, Pearl GS, Mandakas G, Choy WN, Goodsaid F, Rosenblum IY (2004) Assessment of the sensitivity of the computational programs DEREK, TOPKAT, and MCASE in the prediction of the genotoxicity of pharmaceutical molecules. Environ Mol Mutagen 43:143-158
    • (2004) Environ Mol Mutagen , vol.43 , pp. 143-158
    • Snyder, R.D.1    Pearl, G.S.2    Mandakas, G.3    Choy, W.N.4    Goodsaid, F.5    Rosenblum, I.Y.6
  • 52
    • 2442548465 scopus 로고    scopus 로고
    • Assessment of the sensitivity of the computational programs derek, topkat and mcase in the prediction of the genotoxicity of pharmaceutical molecules
    • Synder RD, Pearl GS, Mandakas G, Choy WN, Goodsaid F, Rosenblum IY (2004) Assessment of the sensitivity of the computational programs DEREK, TOPKAT and MCASE in the prediction of the genotoxicity of pharmaceutical molecules. Environ Mol Mutagen 43:143-158
    • (2004) Environ Mol Mutagen , vol.43 , pp. 143-158
    • Synder, R.D.1    Pearl, G.S.2    Mandakas, G.3    Choy, W.N.4    Goodsaid, F.5    Rosenblum, I.Y.6
  • 53
    • 0004315104 scopus 로고    scopus 로고
    • Methods and principles in medicinal chemistry. Wiley VCH, Weinheim TOPKAT-homepage
    • Todeschini R, Consonni V (2000) Handbook of molecular descriptors, vol 11, Methods and principles in medicinal chemistry. Wiley VCH, Weinheim TOPKAT-homepage. Http://www.accelrys.com/products/topkat/
    • (2000) Handbook of Molecular Descriptors , vol.11
    • Todeschini, R.1    Consonni, V.2
  • 54
    • 0033151341 scopus 로고    scopus 로고
    • Frontier orbital energies, hydrophobicity and steric factors as physical qsar descriptors of molecular mutagenicity. A review with a case study: Mx compounds
    • Tuppurainen K (1999) Frontier orbital energies, hydrophobicity and steric factors as physical QSAR descriptors of molecular mutagenicity. A review with a case study: MX compounds. Chemosphere 38:3015-3030
    • (1999) Chemosphere , vol.38 , pp. 3015-3030
    • Tuppurainen, K.1


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.