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Volumn 16, Issue 24, 2010, Pages 2625-2639

Exploring QSARs with Extended Topochemical Atom (ETA) indices for modeling chemical and drug toxicity

Author keywords

ETA; QSAR; QSPR; QSTR; TAU; Toxicity; VEM

Indexed keywords

ANTIBIOTIC AGENT; BENZENE DERIVATIVE; BETA ADRENERGIC RECEPTOR BLOCKING AGENT; CARBOXYLIC ACID DERIVATIVE; CORTICOSTEROID; DIGOXIN; DRUG METABOLITE; NITROBENZENE DERIVATIVE; NONSTEROID ANTIINFLAMMATORY AGENT; OPIATE DERIVATIVE; ORGANIC COMPOUND; PHENOL DERIVATIVE; POLYCHLORINATED BIPHENYL;

EID: 77957967208     PISSN: 13816128     EISSN: None     Source Type: Journal    
DOI: 10.2174/138161210792389270     Document Type: Article
Times cited : (78)

References (112)
  • 3
    • 0036977845 scopus 로고    scopus 로고
    • Haematotoxicology: Scientific basis and regulatory aspects
    • Gribaldo L. Haematotoxicology: scientific basis and regulatory aspects. Altern Lab Anim 2002; 30(2): 111-13.
    • (2002) Altern Lab Anim , vol.30 , Issue.2 , pp. 111-113
    • Gribaldo, L.1
  • 4
    • 0036975586 scopus 로고    scopus 로고
    • The necessity of biokinetic information in the interpretation of in vitro toxicity data
    • Blaauboer BJ. The necessity of biokinetic information in the interpretation of in vitro toxicity data. Altern Lab Anim 2002; 30: 85-91.
    • (2002) Altern Lab Anim , vol.30 , pp. 85-91
    • Blaauboer, B.J.1
  • 6
    • 77957970589 scopus 로고    scopus 로고
    • http://www.epa.gov/risk/index.htm
  • 8
    • 0003579983 scopus 로고    scopus 로고
    • A brief history of occupational, industrial and environmental toxicology. Occupational, Industrial and Environmental Toxicology
    • In: Greenberg MI, Hamilton RJ, Phillips SD, Eds
    • Greenburg MI, Phillips SD. A brief history of occupational, industrial and environmental toxicology. Occupational, Industrial and Environmental Toxicology. In: Greenberg MI, Hamilton RJ, Phillips SD, Eds. Philadelphia: Mosby 2003; pp. 2-5.
    • (2003) Philadelphia: Mosby , pp. 2-5
    • Greenburg, M.I.1    Phillips, S.D.2
  • 10
    • 42049114874 scopus 로고    scopus 로고
    • Selection of non-dioxin-like PCBs for in vitro testing on the basis of environmental abundance and molecular structure
    • Stenberg M, Andersson PL. Selection of non-dioxin-like PCBs for in vitro testing on the basis of environmental abundance and molecular structure. Chemosphere 2008; 71: 1909-15.
    • (2008) Chemosphere , vol.71 , pp. 1909-1915
    • Stenberg, M.1    Andersson, P.L.2
  • 11
    • 0026440632 scopus 로고
    • Impact of polychlorinated dibenzo-p-dioxins, dibenzofurans, and biphenyls on human and environmental health, with special emphasis on application of the toxic equivalency factor concept
    • Ahlborg UG, Brouwer A, Fingerhut MA, et al. Impact of polychlorinated dibenzo-p-dioxins, dibenzofurans, and biphenyls on human and environmental health, with special emphasis on application of the toxic equivalency factor concept. Eur J Pharmacol 1992; 228: 179-99.
    • (1992) Eur J Pharmacol , vol.228 , pp. 179-199
    • Ahlborg, U.G.1    Brouwer, A.2    Fingerhut, M.A.3
  • 12
    • 0030012853 scopus 로고    scopus 로고
    • An analysis of regulatory review times of supplemental indications for already-approved drugs: 1989-1994
    • DiMasi JA, Brown JS, Lasagana L. An analysis of regulatory review times of supplemental indications for already-approved drugs: 1989-1994. Drug Information J 1996; 30: 315-37.
    • (1996) Drug Information J , vol.30 , pp. 315-337
    • Dimasi, J.A.1    Brown, J.S.2    Lasagana, L.3
  • 13
    • 34547867378 scopus 로고    scopus 로고
    • Pharmacoenvironmentology-a component of pharmacovigilance
    • Rahman SZ, Khan RA, Gupta V, Uddin M. Pharmacoenvironmentology-a component of pharmacovigilance. Environ Health 2007; 6: 20.
    • (2007) Environ Health , vol.6 , pp. 20
    • Rahman, S.Z.1    Khan, R.A.2    Gupta, V.3    Uddin, M.4
  • 14
    • 34548858204 scopus 로고    scopus 로고
    • The uvea and crystalline lens: Toxicity of new medications
    • Lefebvre P. The uvea and crystalline lens: toxicity of new medications. Bull Soc Belge Ophtalmol 2007; 304: 133-44.
    • (2007) Bull Soc Belge Ophtalmol , vol.304 , pp. 133-144
    • Lefebvre, P.1
  • 15
    • 0033969923 scopus 로고    scopus 로고
    • Acute and chronic toxicity of veterinary antibiotics to Daphnia magna
    • Wollenberger L, Halling-Sørensen B, Kusk KO. Acute and chronic toxicity of veterinary antibiotics to Daphnia magna. Chemosphere 2000; 40: 723-30.
    • (2000) Chemosphere , vol.40 , pp. 723-730
    • Wollenberger, L.1    Halling-Sørensen, B.2    Kusk, K.O.3
  • 16
    • 63249101774 scopus 로고    scopus 로고
    • Presence and fate of carbamazepine, oxcarbazepine, and seven of their metabolites at wastewater treatment plants
    • Leclercq M, Mathieu O, Gomez E, Casellas C, Fenet H, Hillaire-Buys D. Presence and fate of carbamazepine, oxcarbazepine, and seven of their metabolites at wastewater treatment plants. Arch Environ Contam Toxicol 2009; 56: 408-15.
    • (2009) Arch Environ Contam Toxicol , vol.56 , pp. 408-415
    • Leclercq, M.1    Mathieu, O.2    Gomez, E.3    Casellas, C.4    Fenet, H.5    Hillaire-Buys, D.6
  • 17
    • 0033011063 scopus 로고    scopus 로고
    • Polar drug residues in sewage and natural waters in the state of Rio de Janeiro, Brazil
    • Stumpf M, Ternes TA, Wilken RD, Rodrigues SV, Baumann W. Polar drug residues in sewage and natural waters in the state of Rio de Janeiro, Brazil. Sci Total Environ 1999; 225: 135-41.
    • (1999) Sci Total Environ , vol.225 , pp. 135-141
    • Stumpf, M.1    Ternes, T.A.2    Wilken, R.D.3    Rodrigues, S.V.4    Baumann, W.5
  • 18
    • 0035697218 scopus 로고    scopus 로고
    • Human pharmaceuticals in the aquatic environment: A review
    • Jones OAH, Voulvoulis N, Lester JN. Human pharmaceuticals in the aquatic environment: a review. Environ Technol 2001; 22: 1383-94.
    • (2001) Environ Technol , vol.22 , pp. 1383-1394
    • Jones, O.A.H.1    Voulvoulis, N.2    Lester, J.N.3
  • 20
    • 0022005247 scopus 로고
    • The fate of pharmaceutical chemicals in the aquatic environment
    • Richardson ML, Bowron JM. The fate of pharmaceutical chemicals in the aquatic environment. J Pharm Pharmacol 1985; 37: 1-12.
    • (1985) J Pharm Pharmacol , vol.37 , pp. 1-12
    • Richardson, M.L.1    Bowron, J.M.2
  • 21
    • 0037052833 scopus 로고    scopus 로고
    • Pharmacodynamic activity of drugs and ecotoxicology-can the two be connected?
    • Seiler JP. Pharmacodynamic activity of drugs and ecotoxicology-can the two be connected?. Toxicol Lett 2002; 131: 105-15.
    • (2002) Toxicol Lett , vol.131 , pp. 105-115
    • Seiler, J.P.1
  • 22
    • 0025574203 scopus 로고
    • It is imperative to stop environmental degradation
    • Leff E. It is imperative to stop environmental degradation. Demos 1990; 3: 25-6.
    • (1990) Demos , vol.3 , pp. 25-26
    • Leff, E.1
  • 23
    • 0028934779 scopus 로고
    • Antibacterial activity of the antiinflammatory compound ibuprofen
    • Elvers KT, Wright SJL. Antibacterial activity of the antiinflammatory compound ibuprofen. Lett Appl Microbiol 1995; 20: 82-4.
    • (1995) Lett Appl Microbiol , vol.20 , pp. 82-84
    • Elvers, K.T.1    Wright, S.J.L.2
  • 25
    • 70349672694 scopus 로고    scopus 로고
    • Organic contaminants in sewage sludge (biosolids) and their significance for agricultural recycling
    • Smith SR. Organic contaminants in sewage sludge (biosolids) and their significance for agricultural recycling. Philos Transact A Math Phys Eng Sci 2009; 367: 4005-41.
    • (2009) Philos Transact a Math Phys Eng Sci , vol.367 , pp. 4005-4041
    • Smith, S.R.1
  • 26
    • 0038277458 scopus 로고    scopus 로고
    • Short-term tests with a pilot sewage plant and biofilm reactors for the biological degradation of the pharmaceutical compounds clofibric acid, ibuprofen, and diclofenac
    • Zwiener C, Frimmel FH. Short-term tests with a pilot sewage plant and biofilm reactors for the biological degradation of the pharmaceutical compounds clofibric acid, ibuprofen, and diclofenac. Sci Total Environ 2003; 309: 201-11.
    • (2003) Sci Total Environ , vol.309 , pp. 201-211
    • Zwiener, C.1    Frimmel, F.H.2
  • 27
    • 0033383635 scopus 로고    scopus 로고
    • Pharmaceuticals and personal care products in the environment: Agents of subtle change
    • Daughton CG, Ternes TA. Pharmaceuticals and personal care products in the environment: agents of subtle change. Environ Health Perspect 1999; 107: 907-42.
    • (1999) Environ Health Perspect , vol.107 , pp. 907-942
    • Daughton, C.G.1    Ternes, T.A.2
  • 28
    • 0006198832 scopus 로고    scopus 로고
    • Human health impact and regulatory issues involving antimicrobial resistance in the food animal production environment
    • Nawaz MS, Erickson BD, Khan AA, et al. Human health impact and regulatory issues involving antimicrobial resistance in the food animal production environment. Regul Res Perspect 2001; 1: 1-10.
    • (2001) Regul Res Perspect , vol.1 , pp. 1-10
    • Nawaz, M.S.1    Erickson, B.D.2    Khan, A.A.3
  • 29
    • 70049095187 scopus 로고    scopus 로고
    • Laboratory evaluation of mobility and sorption for the veterinary antibiotic, tylosin, in agricultural soils
    • Hu D, Coats JR. Laboratory evaluation of mobility and sorption for the veterinary antibiotic, tylosin, in agricultural soils. J Environ Monit 2009; 11: 1634-8.
    • (2009) J Environ Monit , vol.11 , pp. 1634-1638
    • Hu, D.1    Coats, J.R.2
  • 30
    • 84866365043 scopus 로고    scopus 로고
    • Regulation (EC) No 1907/2006 of the European Parliament and of the Council of 18 December2006 concerning the Registration, Evaluation
    • European Commission, Authorisation and Restriction of Chemicals (REACH), establishing a European Chemicals Agency, amending Directive 1999/45/EC and repealing Council Regulation (EEC) No 793/93 and Commission Regulation (EC) No 1488/94 as well as Council Directive 76/769/EEC and Commission Directives 91/155/EEC, 93/67/EEC, 93/105/EC and 2000/21/EC. Office for Official Publications of the European Communities (OPOCE), L 396/1 of 30.12.2006
    • European Commission. Regulation (EC) No 1907/2006 of the European Parliament and of the Council of 18 December2006 concerning the Registration, Evaluation, Authorisation and Restriction of Chemicals (REACH), establishing a European Chemicals Agency, amending Directive 1999/45/EC and repealing Council Regulation (EEC) No 793/93 and Commission Regulation (EC) No 1488/94 as well as Council Directive 76/769/EEC and Commission Directives 91/155/EEC, 93/67/EEC, 93/105/EC and 2000/21/EC. Office for Official Publications of the European Communities (OPOCE). Off J Eur Union 2006; L 396/1 of 30.12.2006. [http://publications.europa.eu].
    • (2006) Off J Eur Union
  • 31
    • 0037052862 scopus 로고    scopus 로고
    • Environmental risk assessment for new human pharmaceuticals in the European Union according to the draft guide-line/discussion paper of January 2001
    • Straub JO. Environmental risk assessment for new human pharmaceuticals in the European Union according to the draft guide-line/discussion paper of January 2001. Toxicol Lett 2002; 131: 137-43.
    • (2002) Toxicol Lett , vol.131 , pp. 137-143
    • Straub, J.O.1
  • 32
    • 0032459770 scopus 로고    scopus 로고
    • Pharmaceuticals in the environment--a human risk
    • Christensen FM. Pharmaceuticals in the environment--a human risk. Regul Toxicol Pharm 1998; 28: 212-21.
    • (1998) Regul Toxicol Pharm , vol.28 , pp. 212-221
    • Christensen, F.M.1
  • 33
    • 77957947661 scopus 로고    scopus 로고
    • Note for Guidance on Environmental Risk Assessment of Medicinal Products for Human Use
    • EMEA 2003, Available from
    • EMEA 2003. Note for Guidance on Environmental Risk Assessment of Medicinal Products for Human Use. CPMP/SWP/4447/00 draft corr. 2003 Available from .
    • (2003) CPMP/SWP/4447/00 Draft Corr
  • 34
    • 66649087519 scopus 로고    scopus 로고
    • Comparison of water, sediment, and plants for the monitoring of antibiotics: A case study on a river dedicated to fish farming
    • Pouliquen H, Delépée R, Thorin C, et al. Comparison of water, sediment, and plants for the monitoring of antibiotics: a case study on a river dedicated to fish farming. Environ Toxicol Chem 2009; 28: 496-502.
    • (2009) Environ Toxicol Chem , vol.28 , pp. 496-502
    • Pouliquen, H.1    Delépée, R.2    Thorin, C.3
  • 35
    • 0037052865 scopus 로고    scopus 로고
    • Occurrence, fate, and removal of pharmaceutical residues in the aquatic environment: A review of recent research data
    • Heberer T. Occurrence, fate, and removal of pharmaceutical residues in the aquatic environment: a review of recent research data. Toxicol Lett 2002; 131: 5-17.
    • (2002) Toxicol Lett , vol.131 , pp. 5-17
    • Heberer, T.1
  • 36
    • 0043134980 scopus 로고    scopus 로고
    • Probabilistic hazard assessment of environmentally occurring pharmaceuticals toxicity to fish, daphnids and algae by ECOSAR screening
    • Sanderson H, Johnson DJ, Wilson CJ, Brain RA, Solomon KR. Probabilistic hazard assessment of environmentally occurring pharmaceuticals toxicity to fish, daphnids and algae by ECOSAR screening. Toxicol Lett 2003; 144: 383-95.
    • (2003) Toxicol Lett , vol.144 , pp. 383-395
    • Sanderson, H.1    Johnson, D.J.2    Wilson, C.J.3    Brain, R.A.4    Solomon, K.R.5
  • 37
    • 0036888039 scopus 로고    scopus 로고
    • Aquatic environmental assessment of the top 25 English prescription pharmaceuticals
    • Jones OAH, Voulvoulis N, Lester JN. Aquatic environmental assessment of the top 25 English prescription pharmaceuticals. Water Res 2002; 36: 5013-22.
    • (2002) Water Res , vol.36 , pp. 5013-5022
    • Jones, O.A.H.1    Voulvoulis, N.2    Lester, J.N.3
  • 40
    • 0037052834 scopus 로고    scopus 로고
    • Environmental risk assessment of pharmaceutical drug substances--conceptual considerations
    • Länge R, Dietrich D. Environmental risk assessment of pharmaceutical drug substances--conceptual considerations. Toxicol Lett 2002; 131: 97-104.
    • (2002) Toxicol Lett , vol.131 , pp. 97-104
    • Länge, R.1    Dietrich, D.2
  • 43
    • 22844444515 scopus 로고    scopus 로고
    • Theoretical aspects of rational drug design - an overview
    • Roy K, Sengupta C, De A U. Theoretical aspects of rational drug design - an overview. J Sci Ind Res 2001; 60: 699-716.
    • (2001) J Sci Ind Res , vol.60 , pp. 699-716
    • Roy, K.1    Sengupta, C.2    De, A.U.3
  • 44
    • 0037370974 scopus 로고    scopus 로고
    • Essential and desirable characteristics of ecotoxicity quantitative structure-activity relationships
    • Schultz T W, Cronin MT. Essential and desirable characteristics of ecotoxicity quantitative structure-activity relationships. Environ Toxicol Chem 2003; 22: 599-607.
    • (2003) Environ Toxicol Chem , vol.22 , pp. 599-607
    • Schultz, T.W.1    Cronin, M.T.2
  • 46
    • 1842653539 scopus 로고    scopus 로고
    • History of quantitative structure-activity relationships
    • Abraham DJ, Ed. New York, USA: John Wiley
    • Selassie CD. History of quantitative structure-activity relationships. In: Burger's medicinal chemistry and drug discovery. Abraham DJ, Ed. New York, USA: John Wiley 2003; p. 1-48.
    • (2003) Burger's Medicinal Chemistry and Drug Discovery , pp. 1-48
    • Selassie, C.D.1
  • 47
    • 0142026020 scopus 로고    scopus 로고
    • Quantitative structure-activity relationship methods: Perspectives on drug discovery and toxicology
    • Perkins R, Fang H, Tong W, Welsh WJ. Quantitative structure-activity relationship methods: perspectives on drug discovery and toxicology. Environ Toxicol Chem 2003; 22: 1666-79.
    • (2003) Environ Toxicol Chem , vol.22 , pp. 1666-1679
    • Perkins, R.1    Fang, H.2    Tong, W.3    Welsh, W.J.4
  • 49
    • 33751550276 scopus 로고    scopus 로고
    • Development of quantitative structure-activity relationships and its application in rational drug design
    • Yang GF, Huang F. Development of quantitative structure-activity relationships and its application in rational drug design. Curr Pharm Des 2006; 12: 4601-11.
    • (2006) Curr Pharm Des , vol.12 , pp. 4601-4611
    • Yang, G.F.1    Huang, F.2
  • 53
    • 37349048522 scopus 로고    scopus 로고
    • On some aspects of validation of predictive_quantitative structure-activity relationship models
    • Roy K. On some aspects of validation of predictive_quantitative structure-activity relationship models. Expert Opin Drug Discov 2007; 2: 1567-77.
    • (2007) Expert Opin Drug Discov , vol.2 , pp. 1567-1577
    • Roy, K.1
  • 55
    • 0000765554 scopus 로고
    • Statistical validation of QSAR results
    • , van de Waterbeemd H, Ed. USA: VCH, Weinheim
    • Wold S, Eriksson L. Statistical validation of QSAR results, in: Chemometric methods in molecular design. van de Waterbeemd H, Ed. USA: VCH, Weinheim 1995; pp. 312-7.
    • (1995) Chemometric Methods In Molecular Design , pp. 312-317
    • Wold, S.1    Eriksson, L.2
  • 56
    • 0041527330 scopus 로고    scopus 로고
    • Quantitative structure-activity relationship (QSAR): A versatile tool in drug design
    • Ghose AK, Viswanadhan VN, Eds. New York: Marcel Dekker, In
    • Debnath AK. Quantitative structure-activity relationship (QSAR): a versatile tool in drug design. In: Combinatorial library design and evaluation. Ghose AK, Viswanadhan VN, Eds. New York: Marcel Dekker, Inc. 2001; pp. 73-129.
    • (2001) Combinatorial Library Design and Evaluation , pp. 73-12
    • Debnath, A.K.1
  • 57
    • 41949116226 scopus 로고    scopus 로고
    • On some aspects of variable selection for partial least squares regression models
    • Roy P, Roy K. On some aspects of variable selection for partial least squares regression models. QSAR Comb Sci 2008; 27: 302-13.
    • (2008) QSAR Comb Sci , vol.27 , pp. 302-313
    • Roy, P.1    Roy, K.2
  • 59
    • 0002711260 scopus 로고    scopus 로고
    • Clark RD, Sprous DG, Leonard JM, Höltje I HD. W Sippl; Eds., Barcelona: Prous Science
    • Clark RD, Sprous DG, Leonard JM, Höltje I HD. W Sippl; Eds. Rational approaches to drug design. Barcelona: Prous Science 2001; pp. 475-85.
    • (2001) Rational Approaches to Drug Design , pp. 475-485
  • 60
    • 0036589313 scopus 로고    scopus 로고
    • Predictive QSAR modeling based on diversity sampling of experimental datasets for the training and test set selection
    • Golbraikh A, Tropsha A. Predictive QSAR modeling based on diversity sampling of experimental datasets for the training and test set selection. J Comput Aided Mol Des 2002; 16: 357-69.
    • (2002) J Comput Aided Mol Des , vol.16 , pp. 357-369
    • Golbraikh, A.1    Tropsha, A.2
  • 62
    • 20444404916 scopus 로고    scopus 로고
    • Assessing the reliability of a QSAR model's predictions
    • He L, Jurs PC. Assessing the reliability of a QSAR model's predictions. J Mol Graph Mod 2005; 23: 503-23.
    • (2005) J Mol Graph Mod , vol.23 , pp. 503-523
    • He, L.1    Jurs, P.C.2
  • 63
    • 18244371721 scopus 로고    scopus 로고
    • The impact of variable selection on the modelling of oestrogenicity
    • Ghafourian T, Cronin MTD. The impact of variable selection on the modelling of oestrogenicity. SAR QSAR Environ Res 2005; 16: 171-90.
    • (2005) SAR QSAR Environ Res , vol.16 , pp. 171-190
    • Ghafourian, T.1    Cronin, M.T.D.2
  • 64
    • 0038724207 scopus 로고    scopus 로고
    • The importance of being earnest: Validation is the absolute essential for successful application and interpretation of QSPR models
    • Tropsha A, Gramatica P, Gombar VK. The importance of being earnest: validation is the absolute essential for successful application and interpretation of QSPR models. QSAR Comb Sci 2003; 22: 69-77.
    • (2003) QSAR Comb Sci , vol.22 , pp. 69-77
    • Tropsha, A.1    Gramatica, P.2    Gombar, V.K.3
  • 66
    • 4444273205 scopus 로고    scopus 로고
    • Assessment of prediction confidence and domain extrapolation of two structure-activity relationship models for predicting estrogen receptor binding activity
    • Tong W, Xie Q, Hong H, Shi L, Fang H, Perkins R. Assessment of prediction confidence and domain extrapolation of two structure-activity relationship models for predicting estrogen receptor binding activity. Environ Health Perspect 2004; 112: 1249-54.
    • (2004) Environ Health Perspect , vol.112 , pp. 1249-1254
    • Tong, W.1    Xie, Q.2    Hong, H.3    Shi, L.4    Fang, H.5    Perkins, R.6
  • 67
    • 0141462446 scopus 로고    scopus 로고
    • (Q)SARs: Gatekeepers against risk on chemicals?
    • Hulzebos EM, Posthumus R. (Q)SARs: gatekeepers against risk on chemicals? SAR QSAR Environ Res 2003; 14: 285-316.
    • (2003) SAR QSAR Environ Res , vol.14 , pp. 285-316
    • Hulzebos, E.M.1    Posthumus, R.2
  • 68
    • 0036025314 scopus 로고    scopus 로고
    • Aquatic effects assessment: Needs and tools
    • Marchini S. Aquatic effects assessment: needs and tools. Ann Ist Super Sanita 2002; 38(2): 119-29.
    • (2002) Ann Ist Super Sanita , vol.38 , Issue.2 , pp. 119-129
    • Marchini, S.1
  • 69
    • 0008096549 scopus 로고
    • 4th ed, In: Foye WO, Lemke TL, Williams DA, Eds. New Delhi. B. I. Waverly Pvt. Ltd
    • Jambhekar SS. Principles of medicinal chemistry. 4th ed, In: Foye WO, Lemke TL, Williams DA, Eds. New Delhi. B. I. Waverly Pvt. Ltd. 1995; p. 12.
    • (1995) Principles of Medicinal Chemistry , pp. 12
    • Jambhekar, S.S.1
  • 70
    • 67349117284 scopus 로고    scopus 로고
    • Comparative chemometric modeling of cytochrome 3A4 inhibitory activity of structurally diverse compounds using stepwise MLR, FA-MLR, PLS, GFA, G/PLS and ANN techniques
    • Roy K, Roy PP. Comparative chemometric modeling of cytochrome 3A4 inhibitory activity of structurally diverse compounds using stepwise MLR, FA-MLR, PLS, GFA, G/PLS and ANN techniques. Eur J Med Chem 2009; 44: 2913-22.
    • (2009) Eur J Med Chem , vol.44 , pp. 2913-2922
    • Roy, K.1    Roy, P.P.2
  • 71
    • 61849085398 scopus 로고    scopus 로고
    • QSAR studies of CYP2D6 inhibitor aryloxypro-panolamines using 2D and 3D descriptors
    • Roy PP, Roy K. QSAR studies of CYP2D6 inhibitor aryloxypro-panolamines using 2D and 3D descriptors. Chem Biol Drug Des 2009; 73: 2009. 442-55.
    • (2009) Chem Biol Drug Des , vol.73 , Issue.2009 , pp. 442-455
    • Roy, P.P.1    Roy, K.2
  • 72
    • 67249129284 scopus 로고    scopus 로고
    • On two novel parameters for validation of predictive QSAR models
    • Roy PP, Paul S, Mitra I, Roy K. On two novel parameters for validation of predictive QSAR models. Molecules 2009: 14: 1660-701.
    • (2009) Molecules , vol.14 , pp. 1660-1701
    • Roy, P.P.1    Paul, S.2    Mitra, I.3    Roy, K.4
  • 73
    • 74349118668 scopus 로고    scopus 로고
    • On further application of rm2 as a metric for validation of QSAR models
    • Mitra I, Roy PP, Kar S, Ojha P, Roy K. On further application of rm2 as a metric for validation of QSAR models. J Chemometrics 2010; 24: 22-33.
    • (2010) J Chemometrics , vol.24 , pp. 22-33
    • Mitra, I.1    Roy, P.P.2    Kar, S.3    Ojha, P.4    Roy, K.5
  • 74
    • 1842778639 scopus 로고    scopus 로고
    • Introduction of extended topochemical atoms (ETA) indices in the valence electron mobile (VEM) environment as tool for QSAR QSPR studies
    • Roy K, Ghosh G. Introduction of extended topochemical atoms (ETA) indices in the valence electron mobile (VEM) environment as tool for QSAR QSPR studies. Internet Electron J Mol Des 2003; 2: 599-620. http://www.biochempress.com.
    • (2003) Internet Electron J Mol Des , vol.2 , pp. 599-620
    • Roy, K.1    Ghosh, G.2
  • 75
    • 1842740163 scopus 로고    scopus 로고
    • QSTR with extended topochemical atom indices. 2. Fish toxicity of substituted benzenes
    • Roy K, Ghosh G. QSTR with extended topochemical atom indices. 2. Fish toxicity of substituted benzenes. J Chem Inf Comput Sci 2004; 44: 559-67.
    • (2004) J Chem Inf Comput Sci , vol.44 , pp. 559-567
    • Roy, K.1    Ghosh, G.2
  • 76
    • 4744367493 scopus 로고    scopus 로고
    • QSTR with extended topochemical atom indices. 3. Toxicity of nitrobenzenes to Tetrahymena pyriformis
    • Roy K, Ghosh G. QSTR with extended topochemical atom indices. 3. Toxicity of nitrobenzenes to Tetrahymena pyriformis. QSAR Comb Sci 2004; 23: 99-108.
    • (2004) QSAR Comb Sci , vol.23 , pp. 99-108
    • Roy, K.1    Ghosh, G.2
  • 78
    • 0024322978 scopus 로고
    • Introduction of a novel topochemical index and exploitation of group connectivity concept to achieve predictability in QSAR and RDD
    • Pal DK, Sengupta C, De AU. Introduction of a novel topochemical index and exploitation of group connectivity concept to achieve predictability in QSAR and RDD. Indian J Chem 1989; 28B: 261-7.
    • (1989) Indian J Chem , vol.28 B , pp. 261-267
    • Pal, D.K.1    Sengupta, C.2    De, A.U.3
  • 79
    • 0025374225 scopus 로고
    • QSAR with TAU (2) indices: Part I -Polymethylene primary diamines as amebicidal agents
    • Pal DK, Sengupta M, Sengupta C, De AU. QSAR with TAU (2) indices: Part I -Polymethylene primary diamines as amebicidal agents. Indian J Chem 1990; 29B: 451-4.
    • (1990) Indian J Chem , vol.29 B , pp. 451-454
    • Pal, D.K.1    Sengupta, M.2    Sengupta, C.3    De, A.U.4
  • 80
    • 0005215818 scopus 로고
    • Quantitative structure-property relationships with TAU indices: Part I - Research octane numbers of alkane fuel molecules
    • Pal DK, Purkayastha SK, Sengupta C, De AU. Quantitative structure-property relationships with TAU indices: Part I - Research octane numbers of alkane fuel molecules. Indian J Chem 1992; 31B: 109-14.
    • (1992) Indian J Chem , vol.31 B , pp. 109-114
    • Pal, D.K.1    Purkayastha, S.K.2    Sengupta, C.3    De, A.U.4
  • 81
    • 0141907201 scopus 로고    scopus 로고
    • Comparative QSPR studies with molecular connectivity, molecular negentropy and TAU indices. Part I: Molecular thermochemical properties of diverse functional acyclic compounds
    • Roy K, Saha A. Comparative QSPR studies with molecular connectivity, molecular negentropy and TAU indices. Part I: Molecular thermochemical properties of diverse functional acyclic compounds. J Mol Model 2003; 9: 259-70.
    • (2003) J Mol Model , vol.9 , pp. 259-270
    • Roy, K.1    Saha, A.2
  • 82
    • 1842804636 scopus 로고    scopus 로고
    • Comparative QSPR studies with molecular connectivity, molecular negentropy and TAU Indices. Part 2: Lipid-water partition coefficient of diverse functional acyclic compounds
    • Roy K, Saha A. Comparative QSPR studies with molecular connectivity, molecular negentropy and TAU Indices. Part 2: Lipid-water partition coefficient of diverse functional acyclic compounds. Internet Electron J Mol Des 2003; 2: 288-305. http://www.biochempress.com.
    • (2003) Internet Electron J Mol Des , vol.2 , pp. 288-305
    • Roy, K.1    Saha, A.2
  • 83
    • 1842728122 scopus 로고    scopus 로고
    • QSPR with TAU indices: Water solubility of diverse functional acyclic compounds
    • Roy K., Saha A. QSPR with TAU indices: water solubility of diverse functional acyclic compounds. Internet Electron J Mol Des 2003; 2: 475-491. http://www.biochempress.com.
    • (2003) Internet Electron J Mol Des , vol.2 , pp. 475-491
    • Roy, K.1    Saha, A.2
  • 84
    • 2342636978 scopus 로고    scopus 로고
    • QSPR with TAU indices: Molar thermochemical properties of diverse functional acyclic compounds
    • Roy K, Chakroborty S, Ghosh CC, Saha A. QSPR with TAU indices: Molar thermochemical properties of diverse functional acyclic compounds. J Indian Chem Soc 2004; 81: 115-25.
    • (2004) J Indian Chem Soc , vol.81 , pp. 115-125
    • Roy, K.1    Chakroborty, S.2    Ghosh, C.C.3    Saha, A.4
  • 85
    • 33646863221 scopus 로고    scopus 로고
    • QSPR with TAU indices: Part 5. Liquid heat capacity of diverse functional organic compounds
    • Roy K, Saha A. QSPR with TAU indices: Part 5. Liquid heat capacity of diverse functional organic compounds. J Indian Chem Soc 2006; 83: 351-5.
    • (2006) J Indian Chem Soc , vol.83 , pp. 351-355
    • Roy, K.1    Saha, A.2
  • 86
    • 0242623878 scopus 로고    scopus 로고
    • QSAR of phenol toxicity using electrotopological state and kappa shape indices
    • Hall LH, Vaughn TA. QSAR of phenol toxicity using electrotopological state and kappa shape indices. Med Chem Res 1997; 7: 407-16.
    • (1997) Med Chem Res , vol.7 , pp. 407-416
    • Hall, L.H.1    Vaughn, T.A.2
  • 87
    • 0043269278 scopus 로고    scopus 로고
    • E-state modeling of fish toxicity independent of 3D structure information
    • Rose K, Hall LH. E-state modeling of fish toxicity independent of 3D structure information. SAR QSAR Environ Res 2003; 14: 113-29.
    • (2003) SAR QSAR Environ Res , vol.14 , pp. 113-129
    • Rose, K.1    Hall, L.H.2
  • 88
    • 0000059042 scopus 로고    scopus 로고
    • Aromatic compounds aquatic toxicity QSAR using molecular quantum similarity measures
    • Robert D, Carbo-Dorca R. Aromatic compounds aquatic toxicity QSAR using molecular quantum similarity measures. SAR QSAR Environ Res 1999; 10: 401-22.
    • (1999) SAR QSAR Environ Res , vol.10 , pp. 401-422
    • Robert, D.1    Carbo-Dorca, R.2
  • 89
    • 0035225894 scopus 로고    scopus 로고
    • Quantitative structure activity relationships using TOPS-MODE. 1. nitrobenzene toxicity to tetrahymena pyriformis
    • Estrada E, Uriate E. Quantitative structure activity relationships using TOPS-MODE. 1. nitrobenzene toxicity to tetrahymena pyriformis. SAR QSAR Environ Res 2002; 12: 309-24.
    • (2002) SAR QSAR Environ Res , vol.12 , pp. 309-324
    • Estrada, E.1    Uriate, E.2
  • 90
    • 0031868433 scopus 로고    scopus 로고
    • Quantitative structureactivity analyses of nitrobenzene toxicity totetrahymena pyriformis
    • Cronin MTD, Gregory BW, Schultz TW. Quantitative structureactivity analyses of nitrobenzene toxicity totetrahymena pyriformis. Chem Res Toxicol 1998; 11: 902-8.
    • (1998) Chem Res Toxicol , vol.11 , pp. 902-908
    • Cronin, M.T.D.1    Gregory, B.W.2    Schultz, T.W.3
  • 91
    • 4744372184 scopus 로고    scopus 로고
    • QSTR with extended topochemical atom indices. 4. modeling of the acute toxicity of phenylsulfonyl carboxylates to vibrio fischeri using principal component factor analysis and principal component regression analysis
    • Roy K, Ghosh G. QSTR with extended topochemical atom indices. 4. modeling of the acute toxicity of phenylsulfonyl carboxylates to vibrio fischeri using principal component factor analysis and principal component regression analysis. QSAR Comb Sci 2004; 23: 526-35.
    • (2004) QSAR Comb Sci , vol.23 , pp. 526-535
    • Roy, K.1    Ghosh, G.2
  • 92
    • 12844253788 scopus 로고    scopus 로고
    • QSTR with extended topochemical atom indices. Part 5. Modeling of the acute toxicity of phenylsulfonyl carboxylates to Vibrio fischeri using genetic function approximation
    • Roy K, Ghosh G. QSTR with extended topochemical atom indices. Part 5. Modeling of the acute toxicity of phenylsulfonyl carboxylates to Vibrio fischeri using genetic function approximation. Bioorg Med Chem 2005; 13: 1185-94.
    • (2005) Bioorg Med Chem , vol.13 , pp. 1185-1194
    • Roy, K.1    Ghosh, G.2
  • 93
    • 0141872349 scopus 로고    scopus 로고
    • CoMFA of the acute toxicity of phenylsulfonyl carboxylates to Vibrio fischeri
    • Liu X, Yang Z, Wang L. CoMFA of the acute toxicity of phenylsulfonyl carboxylates to Vibrio fischeri. SAR QSAR Environ Res 2003; 14: 183-90.
    • (2003) SAR QSAR Environ Res , vol.14 , pp. 183-190
    • Liu, X.1    Yang, Z.2    Wang, L.3
  • 94
    • 33644772718 scopus 로고    scopus 로고
    • QSTR with extended topochemical atom (ETA) indices. VI. Acute toxicity of benzene derivatives to tadpoles (Rana japonica)
    • Roy K, Ghosh G. QSTR with extended topochemical atom (ETA) indices. VI. Acute toxicity of benzene derivatives to tadpoles (Rana japonica). J Mol Model 2006; 12: 306-16.
    • (2006) J Mol Model , vol.12 , pp. 306-316
    • Roy, K.1    Ghosh, G.2
  • 95
    • 0642340968 scopus 로고    scopus 로고
    • Acute toxicity of benzene derivatives to the tadpoles (Rana japonica) and QSAR analyses
    • Huang H, Wang X, Ou W, Zhao J, Shao Y, Wang L. Acute toxicity of benzene derivatives to the tadpoles (Rana japonica) and QSAR analyses. Chemosphere 2003; 53: 963-70.
    • (2003) Chemosphere , vol.53 , pp. 963-970
    • Huang, H.1    Wang, X.2    Ou, W.3    Zhao, J.4    Shao, Y.5    Wang, L.6
  • 96
    • 33750412371 scopus 로고    scopus 로고
    • QSTR with extended topochemical atom (ETA) indices. 8. QSAR for the inhibition of substituted phenols on germination rate of Cucumis sativus using chemometric tools
    • Roy K, Ghosh G. QSTR with extended topochemical atom (ETA) indices. 8. QSAR for the inhibition of substituted phenols on germination rate of Cucumis sativus using chemometric tools. QSAR Comb Sci 2006; 25: 846-59.
    • (2006) QSAR Comb Sci , vol.25 , pp. 846-859
    • Roy, K.1    Ghosh, G.2
  • 97
    • 0036141859 scopus 로고    scopus 로고
    • Mechanism-based quantitative structure-activity relationships for the inhibition of substituted phenols on germination rate of Cucumis sativus
    • Wang X, Yu J, Wang Y, Wang L. Mechanism-based quantitative structure-activity relationships for the inhibition of substituted phenols on germination rate of Cucumis sativus. Chemosphere 2002; 46: 241-50.
    • (2002) Chemosphere , vol.46 , pp. 241-250
    • Wang, X.1    Yu, J.2    Wang, Y.3    Wang, L.4
  • 98
    • 33646271362 scopus 로고    scopus 로고
    • QSTR with extended topochemical atom indices. 7. QSAR of substituted benzenes to saccharomyces cerevisiae
    • Roy K, Sanyal I. QSTR with extended topochemical atom indices. 7. QSAR of substituted benzenes to saccharomyces cerevisiae. QSAR Comb Sci 2006; 25: 359-71.
    • (2006) QSAR Comb Sci , vol.25 , pp. 359-371
    • Roy, K.1    Sanyal, I.2
  • 99
    • 0030044145 scopus 로고    scopus 로고
    • Toxicity QSAR of substituted benzenes to yeast Saccharomyces cerevisiae
    • Liao YY, Wang LS, He YB, Yang H. Toxicity QSAR of substituted benzenes to yeast Saccharomyces cerevisiae. Bull Environ Contam Toxicol 1996; 56: 460-6.
    • (1996) Bull Environ Contam Toxicol , vol.56 , pp. 460-466
    • Liao, Y.Y.1    Wang, L.S.2    He, Y.B.3    Yang, H.4
  • 100
    • 35549005726 scopus 로고    scopus 로고
    • QSTR with extended topochemical atom (ETA) indices. 9. Comparative QSAR for the toxicity of diverse functional organic compounds to Chlorella vulgaris using chemometric tools
    • Roy K, Ghosh G. QSTR with extended topochemical atom (ETA) indices. 9. Comparative QSAR for the toxicity of diverse functional organic compounds to Chlorella vulgaris using chemometric tools. Chemosphere 2007; 70: 1-12.
    • (2007) Chemosphere , vol.70 , pp. 1-12
    • Roy, K.1    Ghosh, G.2
  • 101
    • 1942453814 scopus 로고    scopus 로고
    • Assessment and modeling of the toxicity of organic chemicals to chlorella vulgaris development of novel database
    • Cronin MTD, Netzeva IT, Dearden JN, Edwards R, Worgan ADP. Assessment and modeling of the toxicity of organic chemicals to chlorella vulgaris development of novel database. Chem Res Toxicol 2004; 17: 545-54.
    • (2004) Chem Res Toxicol , vol.17 , pp. 545-554
    • Cronin, M.T.D.1    Netzeva, I.T.2    Dearden, J.N.3    Edwards, R.4    Worgan, A.D.P.5
  • 102
    • 71749119934 scopus 로고    scopus 로고
    • QSTR with extended topochemical atom (ETA) indices. 12. QSAR for the toxicity of diverse aromatic compounds to tetrahymena pyriformis using chemometric tools
    • Roy K, Ghosh G. QSTR with extended topochemical atom (ETA) indices. 12. QSAR for the toxicity of diverse aromatic compounds to tetrahymena pyriformis using chemometric tools. Chemosphere 2009; 77: 999-1009.
    • (2009) Chemosphere , vol.77 , pp. 999-1009
    • Roy, K.1    Ghosh, G.2
  • 103
    • 0037313552 scopus 로고    scopus 로고
    • Selection of Data Sets for QSARs: Analysis of tetrahymena toxicity from aromatic compounds
    • Schultz TW, Netzeva TI, Cronin MTD. Selection of Data Sets for QSARs: Analysis of tetrahymena toxicity from aromatic compounds. SAR QSAR Environ Res 2003; 14: 59-81.
    • (2003) SAR QSAR Environ Res , vol.14 , pp. 59-81
    • Schultz, T.W.1    Netzeva, T.I.2    Cronin, M.T.D.3
  • 104
    • 54249167492 scopus 로고    scopus 로고
    • QSTR with extended topochemical atom (ETA) Indices. 10. modeling of toxicity of organic chemicals to humans using different chemometric tools
    • Roy K, Ghosh G. QSTR with extended topochemical atom (ETA) Indices. 10. modeling of toxicity of organic chemicals to humans using different chemometric tools. Chem Biol Drug Des 2008; 5: 383-94.
    • (2008) Chem Biol Drug Des , vol.5 , pp. 383-394
    • Roy, K.1    Ghosh, G.2
  • 105
    • 33749680786 scopus 로고    scopus 로고
    • Quantitative structure-activity-activity and quantitative structure-activity investigations of human and rodent toxicity
    • Lessigiarska I, Worth AP, Netzeva TI, Dearden JC, Cronin MTD. Quantitative structure-activity-activity and quantitative structure-activity investigations of human and rodent toxicity. Chemosphere 2006; 65: 1878-87.
    • (2006) Chemosphere , vol.65 , pp. 1878-1887
    • Lessigiarska, I.1    Worth, A.P.2    Netzeva, T.I.3    Dearden, J.C.4    Cronin, M.T.D.5
  • 106
    • 70449100468 scopus 로고    scopus 로고
    • QSTR with extended topochemical atom (ETA) indices. 11. Comparative QSAR of acute NSAID cytotoxicity in rat hepatocytes using chemometric tools
    • Roy K, Ghosh G. QSTR with extended topochemical atom (ETA) indices. 11. Comparative QSAR of acute NSAID cytotoxicity in rat hepatocytes using chemometric tools. Mol Simul 2009; 35: 648-59.
    • (2009) Mol Simul , vol.35 , pp. 648-659
    • Roy, K.1    Ghosh, G.2
  • 107
    • 14044263396 scopus 로고    scopus 로고
    • Application of quantitative structure-toxicity relationships for acute NSAID cytotoxicity in rat hepatocytes
    • Siraki AG, Chevaldina T, O'Brien PJ. Application of quantitative structure-toxicity relationships for acute NSAID cytotoxicity in rat hepatocytes. Chem-Biol Interact 2005; 151: 177-91.
    • (2005) Chem-Biol Interact , vol.151 , pp. 177-191
    • Siraki, A.G.1    Chevaldina, T.2    O'Brien, P.J.3
  • 108
    • 70449134150 scopus 로고    scopus 로고
    • + channel blocking activity of diverse functional drugs using different chemometric tools
    • + channel blocking activity of diverse functional drugs using different chemometric tools. Mol Simul 2009; 15: 1256-68.
    • (2009) Mol Simul , vol.15 , pp. 1256-1268
    • Roy, K.1    Ghosh, G.2
  • 110
    • 33845429166 scopus 로고    scopus 로고
    • QSPR of the bioconcentration factors of nonionic organic compounds in fish using extended topochemical atom (ETA) indices
    • Roy K, Sanyal I, Roy PP. QSPR of the bioconcentration factors of nonionic organic compounds in fish using extended topochemical atom (ETA) indices. SAR QSAR Environ Res 2006; 17: 563-82.
    • (2006) SAR QSAR Environ Res , vol.17 , pp. 563-582
    • Roy, K.1    Sanyal, I.2    Roy, P.P.3
  • 111
    • 2942722785 scopus 로고    scopus 로고
    • QSPR study on the ioconcentration factors of nonionic organic compounds in fish by characteristic root index and semiempirical molecular descriptors
    • Sacan MT, Erdem SS, Gul AO, Balcioglu IA. QSPR study on the ioconcentration factors of nonionic organic compounds in fish by characteristic root index and semiempirical molecular descriptors. J Chem Inf Comput Sci 2004; 44: 985-92.
    • (2004) J Chem Inf Comput Sci , vol.44 , pp. 985-992
    • Sacan, M.T.1    Erdem, S.S.2    Gul, A.O.3    Balcioglu, I.A.4
  • 112
    • 34250640145 scopus 로고    scopus 로고
    • QSPR of n-Octanol & water partition coefficient of nonionic organic compounds using extended topochemical atom (ETA) indices
    • Roy K, Sanyal I, Ghosh G. QSPR of n-Octanol & water partition coefficient of nonionic organic compounds using extended topochemical atom (ETA) indices. QSAR Comb Sci 2006; 25: 629-46.
    • (2006) QSAR Comb Sci , vol.25 , pp. 629-646
    • Roy, K.1    Sanyal, I.2    Ghosh, G.3


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