QSAR, Molecular Modelling and Computational Chemistry Research


research in pharmacy and biomolecular sciences


Publications by Year

Publications from the QSAR team are listed below.

2010| 2009| 2008| 2007| 2006| 2005| 2004| 2003| 2002| 2001| 2000 and before|

 

2010

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  • SJ Enoch, MTD Cronin (2010) A review of the electrophilic reaction chemistry involved in covalent DNA binding. Critical Reviews in Toxicology 40: in press
  • DW Roberts, TW Schultz, EM Wolf, AO Aptula (2010) Experimental reactivity parameters for toxicity modeling: application to the acute aquatic toxicity of SN2 electrophiles to Tetrahymena pyriformis. Chemical Research in Toxicology 23: 228-234.
  • M Hewitt, CM Ellison, SJ Enoch, JC Madden, MTD Cronin (2010) Integrating (Q)SAR models, expert systems and read-across approaches for the prediction of developmental toxicity. Reproductive Toxicology 29: 147-160.
  • CM Ellison, JC Madden, P Judson, MTD Cronin (2010) Using in silico tools in a weight of evidence approach to aid toxicology assessment. Molecular Informatics 29: 97-110.
  • MTD Cronin, YK Koleva, JC Madden (2010) QSAR models of adverse responses: acute systemic toxicity. In K Krishnan, ME Andersen (eds) Quantitative Modeling in Toxicology. John Wiley and Sons, Chichester, pp 299-314.
  • MTD Cronin (2010) Quantitative structure-activity relationships (QSARs) - applications and methodology. In T Puzyn, J Leszczynski, MTD Cronin (eds) Recent Advances in QSAR Studies - Methods and Applications. Springer, Dordrecht, pp 3-11.
  • SJ Enoch (2010) The use of quantum mechanics derived descriptors in computational toxicology. In T Puzyn, J Leszczynski, MTD Cronin (eds) Recent Advances in QSAR Studies - Methods and Applications. Springer, Dordrecht, pp 13-28.
  • SJ Enoch (2010) Chemical category formation and read-across for the prediction of toxicity. In T Puzyn, J Leszczynski, MTD Cronin (eds) Recent Advances in QSAR Studies - Methods and Applications. Springer, Dordrecht, pp 209-219.
  • F Bajot (2010) The use of QSAR and compuational methods in drug design. In T Puzyn, J Leszczynski, MTD Cronin (eds) Recent Advances in QSAR Studies - Methods and Applications. Springer, Dordrecht, pp 261-282.
  • JC Madden (2010) In silico approaches for predicting ADME properties. In T Puzyn, J Leszczynski, MTD Cronin (eds) Recent Advances in QSAR Studies - Methods and Applications. Springer, Dordrecht, pp 283-304.
  • MTD Cronin (2010) Prediction of harmful human health effects of chemicals from structure. In T Puzyn, J Leszczynski, MTD Cronin (eds) Recent Advances in QSAR Studies - Methods and Applications. Springer, Dordrecht, pp 305-325.


 

2009

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  • JA Vonk, R Benigni, M Hewitt, M Nendza, H Segner, D van de Meent, MTD Cronin (2009) The use of mechanisms and modes of toxic action in integrated testing strategies: the report and recommendations of a workshop held as part of the European Union OSIRIS Integrated Project. Alternatives to Laboratory Animals 37: 557- 571.
  • CM Ellison, SJ Enoch, MTD Cronin, JC Madden, P Judson (2009) Definition of the applicability domains of knowledge-based predictive toxicology expert systems by using a structural fragment-based approach. Alternatives to Laboratory Animals 37: 533- 545.
  • MTD Cronin, F Bajot, SJ Enoch, JC Madden, DW Roberts, J Schwöbel (2009) The in chemico- in silico interface: challenges for integrating experimental and computational chemistry to identify toxicity? Alternatives to Laboratory Animals 37: 513- 521.
  • MTD Cronin (2009) In silico toxicology challenges for pharmaceuticals: complacency or controversy? Alternatives to Laboratory Animals 37: 453- 456. Click here to download this editorial|
  • M Hewitt, MTD Cronin, SJ Enoch, JC Madden, DW Roberts, JC Dearden (2009) In silico prediction of aqueous solubility: the solubility challenge. Journal of Chemical Information and Modeling 49: 2572- 2587.
  • JC Dearden, M Hewitt, AA Geronikaki, TL Garibova, FZ Macaev, TA Voronina (2009) QSAR investigation of new cognition enhancers. QSAR and Combinatorial Science 28: 1123-1129.
  • AO Aptula, SJ Enoch, DW Roberts (2009) Chemical mechanisms for skin sensitization by aromatic compounds with hydroxy and amino groups. Chemical Research in Toxicology 22: 1541-1547.
  • K Jomova, O Kysel, JC Madden, H Morris, SJ Enoch, S Budzak, AJ Young, MTD Cronin, M Mazur, M Valko (2009) Electron transfer from all-trans beta-carotene to the t-butyl peroxyl radical at low oxygen pressure (an EPR spectroscopy and computational study). Chemical Physics Letters 478: 266-270.
  • SJ Enoch, DW Roberts, MTD Cronin (2009) Electrophilic reaction chemistry of low molecular weight respiratory sensitizers. Chemical Research in Toxicology 22: 1447-1453.
  • SJ Enoch, MTD Cronin,JC Madden, M Hewitt (2009) Formation of structural categories to allow for read-across for teratogenicity. QSAR and Combinatorial Science 28: 696-708.
  • JC Dearden, MTD Cronin, KLE Kaiser (2009) How not to develop a quantitative structure- activity or structure- property relationship (QSAR/QSPR). SAR and QSAR in Environmental Research 20: 241-266.
  • DW Roberts, A Natsch (2009) High throughput kinetic profiling approach for covalent binding to peptides: application to skin sensitization potency of Michael acceptor electrophiles. Chemical Research in Toxicology 22: 592-603.
  • OA Raevsky, VY Grigor'ev, JC Dearden, EE Weber (2009) Classification and quantification of the toxicity of chemicals to guppy, fathead minnow and rainbow trout: Part 2. Polar narcosis mode of action. QSAR and Combinatorial Science 28: 163-174.
  • JC Madden, SJ Enoch, M Hewitt, MTD Cronin (2009) Pharmaceuticals in the environment: Good practice in predicting acute ecotoxicological effects. Toxicology Letters 185: 85-101.

 

2008

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  • YK Koleva, JC Madden, MTD Cronin (2008) Formation of categories from structure-activity relationships to allow read-across for risk assessment: toxicity of a,b-unsaturated carbonyl compounds. Chemical Research in Toxicology 21: 2300-2312.
  • OA Raevsky, VY Grigor'ev, EE Weber, JC Dearden (2008) Classification and quantification of the toxicity of chemicals to guppy, fathead minnow and rainbow trout: Part 1. Nonpolar narcosis mode of action. QSAR and Combinatorial Science 27: 1274-1281.
  • CM Ellison, MTD Cronin, JC Madden, TW Schultz (2008) Definition of the structural domain of the baseline non-polar narcosis model for Tetrahymena pyriformis. SAR and QSAR in Environmental Research 19: 751- 783.
  • SJ Enoch, JC Madden, MTD Cronin (2008) Identification of mechanisms of toxic action for skin sensitisation using a SMARTS pattern based approach. SAR and QSAR in Environmental Research 19: 555-578.
  • SJ Enoch, M Hewitt, MTD Cronin, S Azam, JC Madden (2008) Classification of chemicals according to mechanism of aquatic toxicity: an evaluation of the implementation of the Verhaar scheme in Toxtree. Chemosphere 73: 243-248.
  • DW Roberts, AO Aptula G Patlewicz, Pease C (2008) Chemical reactivity indices and mechanism-based read-across for non-animal based assessment of skin sensitisation potential. Journal of Applied Toxicology 28: 443-454.
  • DW Roberts, AO Aptula (2008) Determinants of skin sensitisation potential. Journal of Applied Toxicology 28: 377-387.
  • T Bouwman, MTD Cronin, JGM Bessems, JJM van de Sandt (2008) Improving the applicability of (Q)SARs for percutaneous penetration in regulatory risk assessment. Human and Experimental Toxicology 27: 269-276.
  • SJ Enoch, MTD Cronin, TW Schultz, JC Madden (2008) An evaluation of global QSAR models for the prediction of the toxicity of phenols to Tetrahymena pyriformis. Chemosphere 71: 1225-1232.
  • S Sagrado, MTD Cronin (2008) Application of the modelling power approach to variable subset selection for GA-PLS QSAR models . Analytica Chimica Acta 609: 169-174.
  • SJ Enoch, MTD Cronin, TW Schultz, JC Madden (2008) Quantitative and mechanistic read across for predicting the skin sensitization potential of alkenes acting via Michael addition. Chemical Research in Toxicology 21: 513-520.
  • G Patlewicz, DW Roberts, E Uriate (2008) A comparison of reactivity schemes for the prediction skin sensitization potential. Chemical Research in Toxicology 21: 521-541.
  • G Patlewicz, AO Aptula, DW Roberts, E Uriarte (2008) A minireview of available skin sensitization (Q)SARs/expert systems. QSAR and Combinatorial Science 27: 60-76.
  • MTD Cronin, AP Worth (2008) (Q)SARs for predicting effects relating to reproductive toxicity. QSAR and Combinatorial Science 27: 91-100.
  • MTD Cronin , SJ Enoch, JC Madden (2008) Quantitative structure-activity relationships for skin corrosivity and sensitization. In MS Roberts, KA Walters (eds) Dermal Absorption and Toxicity Assessment. Informa Healthcare, New York, pp 339-357.
  • R Combes, C Grindon, MTD Cronin, DW Roberts, JF Garrod (2008) Integrated decision-tree testing strategies for acute systemic toxicity and toxicokinetics with respect to the requirements of the EU REACH legislation. ATLA 36: 45- 63.
  • R Combes, C Grindon, MTD Cronin, DW Roberts, JF Garrod (2008) An integrated decision-tree testing strategy for eye irritation with respect to the requirements of the EU REACH legislation. ATLA 36: 81- 92
  • R Combes, C Grindon, MTD Cronin, DW Roberts, JF Garrod (2008) Integrated decision-tree testing strategies for developmental and reproductive toxicity with respect to the requirements of the EU REACH legislation. ATLA 36: 65- 80
  • R Combes, C Grindon, MTD Cronin, DW Roberts, JF Garrod (2008) An integrated decision-tree testing strategy for repeat dose toxicity with respect to the requirements of the EU REACH legislation. ATLA 36: 93- 101.

 

2007

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  • JC Dearden (2007) In silico prediction of ADMET properties: how far have we come? Expert Opinion on Drug Metabolism and Toxicology 3: 653-639.
  • M Hewitt, MTD Cronin, JC Madden, PH Rowe, C Johnson, A Obi, SJ Enoch (2007) Consensus QSAR models: do the benefits outweigh the complexity? Journal of Chemical Information and Modeling 47: 1460-1468.
  • DW Roberts, G Patlewicz, SD Dimitrov, LK Low, AO Aptula, PS Kern, GD Dimitrova, MIH Comber, RD Phillips, J Niemelä, C Madsen, EB Wedebye, PT Bailey, OG Mekenyan (2007) TIMES-SS-A mechanistic evaluation of an external validation study using reaction chemistry principles. Chemical Research in Toxicology 20: 1321-1330.
  • G Patlewicz, AO Aptula, E Uriarte, DW Roberts, PS Kern, GF Gerberick, I Kimber, RJ Dearman, CA Ryan, DA Basketter (2007) An evaluation of selected global (Q)SARs/expert systems for the prediction of skin sensitisation potential. SAR and QSAR in Environmental Research 18: 515-541.
  • C Grindon, R Combes, MTD Cronin , DW Roberts, J Garrod (2007) Integrated decision-tree testing strategies for skin sensitisation with respect to the requirements of the EU REACH Legislation. ATLA 35: 683-697.
  • C Grindon, R Combes, MTD Cronin , DW Roberts, J Garrod (2007) Integrated decision-tree testing strategies for skin corrosion and irritation with respect to the requirements of the EU REACH Legislation. ATLA 35: 673-682.
  • R Combes, C Grindon, MTD Cronin, DW Roberts, J Garrod (2007) Proposed integrated decision-tree testing strategies for mutagenicity and carcinogenicity in relation to the EU REACH legislation. Alternatives to Laboratory Animals - ATLA 35: 267-287.
  • J Moncol, M Mudra, P Lö nnecke, M Hewitt, M Valko, H Morris, J Svorec, M Melnik, M Mazur, M Koman (2007) Crystal structures and spectroscopic behavior of monomeric, dimeric and polymeric copper(II) chloroacetate adducts with isonicotinamide, N-methylnicotinamide and N,N-diethylnicotinamide. Inorganica Chimica Acta 360: 3213-3225
  • E Papa, JC Dearden, P Gramatica (2007) Linear QSAR regression models for the prediction of bioconcentration factors by physicochemical properties and structural theoretical molecular descriptors. Chemosphere 67: 351-358
  • DW Roberts, AO Aptula, MTD Cronin , E Hulzebos, G Patlewicz (2007) Global (Q)SARs for skin sensitisation - assessment against OECD principles. SAR and QSAR in Environmental Research 18: 343-365.
  • H Modarresi, H Modarress, JC Dearden (2007) QSPR model of Henry's law constant for a diverse set of organic chemicals based on genetic algorithm-radial basis function network approach. Chemosphere 66: 2067-2076.
  • M Kleinová, M Hewitt, V Brezová, JC Madden, MTD Cronin, M Valko (2007) Antioxidant properties of carotenoids: QSAR prediction of their redox potentials.General Physiology and Biophysics 26:97-103
  • D Basketter, C Pease, G Kasting, I Kimber, S Casati, M Cronin, W Diembeck, F Gerberick, J Hadgraft, T Hartung, JP Marty, E Nikolaidis, G Patlewicz, D Roberts, E Roggen, C Rovida, J van de Sandt (2007) Skin sensitisation and epidermal disposition: the relevance of epidermal disposition for sensitisation hazard identification and risk assessment. The report and recommendations of ECVAM Workshop 59. Alternatives to Laboratory Animals - ATLA 35:137-154.
  • JD Walker, M Enache, JC Dearden (2007) Quantitative cationic activity relationships for predicting toxicity of metal ions from physicochemical properties and natural occurrence levels. QSAR and Combinatorial Science 26: 522-527
  • TW Schultz, M Hewitt, TI Netzeva, MTD Cronin (2007) Assessing applicability domains of toxicological QSARs: definition, confidence in predicted values, and the role of mechanisms of action. QSAR and Combinatorial Science 26: 238-254.
  • DC Neagu, G Guo, PR Trundle, MTD Cronin (2007) A comparative study of machine learning algorithms applied to predictive toxicology data mining. Alternatives to Laboratory Animals - ATLA 35: 25-32.
  • I Kahn, U Maran, E Benfenati, TI Netzeva, TW Schultz, MTD Cronin (2007) Comparative quantitative structure- activity- activity relationships for toxicity to Tetrahymena pyriformis and Pimephales promelas. Alternatives to Laboratory Animals - ATLA 35: 15-24.
  • M Hewitt, JC Madden, PH Rowe, MTD Cronin (2007) Structure-based modelling in reproductive toxicology: (Q)SARs for the placental barrier. SAR and QSAR in Environmental Research 18: 57-76.
  • DW Roberts, AO Aptula, G Patlewicz (2007) Electrophilic chemistry related to skin sensitization. Reaction mechanistic applicability domain classification for a published data set of 106 chemicals tested in the mouse local lymph node assay. Chemical Research in Toxicology 20: 44-60
  • N Aptula, DW Roberts, TW Schultz, C Pease (2007) Reactivity assays for non-animal based prediction of skin sensitisation potential. Toxicology 231: 117-118
  • M Valko, D Leibfritz, J Moncol, MTD Cronin, M Mazur, J Telser (2007) Free radicals and antioxidants in normal physiological functions and human disease. The International Journal of Biochemistry and Cell Biology 39:44-84.
  • AO Aptula, DW Roberts, CK Pease (2007) Haptens, prohaptens and prehaptens, or electrophiles and proelectrophiles. Contact Dermatitis 56: 54- 56
  • MTD Cronin, M Hewitt (2007) In silico models to predict passage through the skin and other barriers. In B Testa, H van de Waterbeemd (eds) Comprehensive Medicinal Chemistry II, Volume 5, ADME-Tox Approaches. Elsevier, Oxford, pp 725-744.

 

2006

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  • T Ghafourian, MTD Cronin (2006) The effect of variable selection on the non-linear modelling of oestrogen receptor binding. QSAR and Combinatorial Sciences 25:824-835.
  • MTD Cronin (2006) The role of hydrophobicity in toxicity prediction. Current Computer-Aided Drug Design 2:405-413.
  • I Lessigiarka, AP Worth, TI Netzeva, JC Dearden, MTD Cronin (2006) Quantitative structure-activity-activity and quantitative structure-activity investigations of human and rodent toxicity. Chemosphere 65:1878-1887.
  • TW Schultz, RE Carlson, MTD Cronin, JLM Hermens, R Johnson, PJ O'Brien, DW Roberts, A Siraki, KB Wallace, GD Veith (2006) A conceptual framework for predicting the toxicity of reactive chemicals: modeling soft electrophilicity. SAR and QSAR in Environmental Research 17: 413-428.
  • DW Roberts, AO Aptula, G Patlewicz (2006) Mechanistic applicability domains for non-animal based prediction of toxicological endpoints. QSAR analysis of the Schiff base applicability domain for skin sensitisation. Chemical Research in Toxicology 19: 1228-1233.
  • AO Aptula, DW Roberts (2006) Mechanistic applicability domains for nonanimal-based prediction of toxicological end points: general principles and application to reactive toxicity. Chemical Research in Toxicology 19: 1097-1105.
  • JM Bermudez-Saldana, MTD Cronin (2006) Quantitative structure- activity relationships for the toxicity of organophosphorus and carbamate pesticides to the Rainbow trout Onchorhyncus mykiss. Pesticide Management Science 62:819- 831.
  • JC Madden, MTD Cronin (2006) Structure-based methods for the prediction of drug metabolism. Expert Opinion on Drug Metabolism and Toxicology 2:545-557.
  • G Hodges, DW Roberts, SJ Marshall, JC Dearden (2006) The aquatic toxicity of anionic surfactants to Daphnia magna-A comparative QSAR study of linear alkylbenzene sulphonates and ester sulphonates. Chemosphere 63:1443-1450.
  • P Mazzatorta, MTD Cronin, E Benfenati (2006) A QSAR study of avian oral toxicity using support vector machines and genetic algorithms. QSAR and Combinatorial Science 25:616-628.
  • M Vracko, V Bandelj, P Barbieri, E Benfenati, Q Chaudhry, M Cronin, J Devillers, A Gallegos, G Gini, P Gramatica, C Helma, P Mazzatorta, D Neagu, T Netzeva, M Pavan, G Patlewicz, M Randic, I Tsakovska, A Worth (2006) Validation of counter propagation neural network models for predictive toxicology according to the OECD principles: a case study. SAR and QSAR in Environmental Research 17:265-284.
  • S Sagrado, MTD Cronin (2006) Diagnostic tools to determine the quality of "transparent" regression-based QSARs: the "modelling power" plot. Journal of Chemical Information and Modeling 46: 1523-1532.
  • H Modarresi, JC Dearden, H Modarress (2006) QSPR correlation of melting point for drug compounds based on different sources of molecular descriptors. Journal of Chemical Information and Modeling 46: 930-936.
  • AO Aptula, G Patlewicz, DW Roberts, TW Schultz (2006) Non-enzymatic glutathione reactivity and in vitro toxicity: A non-animal approach to skin sensitization. Toxicology in Vitro 20: 239- 247.
  • C Grindon, R Combes, MTD Cronin , DW Roberts, J Garrod (2006) A review of the status of alternative approaches to animal testing and the development of integrated testing strategies for assessing the toxicity of chemicals under REACH - a summary of a DEFRA-funded project conducted by Liverpool John Moores University and FRAME. ATLA 34(Suppl 1): 149-158.
  • C Grindon, R Combes, MTD Cronin , DW Roberts, JF Garrod (2006) Integrated testing strategies for use in the EU REACH system. ATLA 34: 407-427.
  • C Grindon, R Combes, MTD Cronin, DW Roberts, J Garrod (2006) Integrated decision-tree testing strategies for environmental toxicity with respect to the requirements of the EU REACH Legislation. ATLA 34: 651-664.
  • JC Dearden (2006) Computers in toxicology and risk assessment. In: S Ekins (ed.) Computer Applications in Pharmaceutical Research and Development. John Wiley and Sons, Hoboken NY, USA. pp. 469-494.

 

2005

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  • AO Aptula, G Patlewicz, DW Roberts (2005) Skin sensitization: reaction mechanistic applicability domains for structure-activity relationships. Chemical Research in Toxicology 18: 1420- 1426.
  • JC Dearden, MTD Cronin (2005) Quantitative structure-activity relationships (QSAR) in drug design. In HJ Smith (ed) Smith and Williams' Introduction to the Principles of Drug Design and Action. 4 th Edition. Taylor and Francis, Boca Raton FL, USA, pp 185-209.
  • MTD Cronin (2005) The prediction of skin permeability using quantitative structure-activity relationship methods. In JE Riviere (ed) Dermal Absorption Models in Toxicology and Pharmacology. Taylor and Francis, Boca Raton FL, USA, pp 113-134.
  • D Guo, D Neagu, MTD Cronin (2005) A study on feature selection for toxicity prediction. Lecture Notes in Computer Science 3614: 31- 34.
  • AO Aptula, DW Roberts, MTD Cronin, TW Schultz (2005) Chemistry-toxicity relationships for the effects of di- and trihydroxybenzenes to Tetrahymena pyriformis. Chemical Research in Toxicology 18: 844 - 854.
  • A Mandich, E Benfenati, MTD Cronin, A Goksoyr, BE Grosvik, W Kloas, A van Cauwenberge, L Vigano (2005) Environmental agent susceptibility assessment using existing and novel biomarkers as rapid noninvasive testing methods. Trends in Comparative Endocrinology and Neurobiology - Annals of the New York Academy Of Sciences 1040: 381-386.
  • M Valko , H Morris, MTD Cronin (2005) Metals, toxicity and oxidative stress. Current Medicinal Chemistry 12: 1161-1208
  • AO Aptula, NG Jeliazkova, TW Schultz, MTD Cronin (2005) The better predictive model: High q2 for the training set or low root mean square error of prediction for the test set? QSAR and Combinatorial Science 24: 385-396
  • TI Netzeva, AP Worth, T Aldenberg, R Benigni, MTD Cronin, P Gramatica, JS Jaworska, S Kahn, G Klopman, CA Marchant, G Myatt, N Nikolova-Jeliazkova, GY Patlewicz, R Perkins, DW Roberts, TW Schultz, DT Stanton (2005) Current status of methods for defining the applicability domain of (quantitative) structure- activity relationships. The report and recommendations of ECVAM Workshop 52. ATLA 33: 155-173.
  • MTD Cronin (2005) Toxicological information for use in predictive modeling: quality, sources and databases. In C Helma (ed) Predictive Toxicology. Taylor and Francis, Boca Raton FL, USA, pp 93-133.
  • JC Dearden, GM Bresnen (2005) Thermodynamics of water-octanol and water-cyclohexane partitioning of some aromatic compounds. International Journal of Molecular Sciences 6: 119-129. Download this paper here|
  • TW Schultz, TI Netzeva, DW Roberts, MTD Cronin (2005) Structure-toxicity relationships for the effects to Tetrahymena pyriformis of aliphatic, carbonyl-containing, a,b -unsaturated chemicals. Chemical Research in Toxicology 18: 330 -341.
  • AO Aptula, DW Roberts, MTD Cronin (2005) From experiment to theory: molecular orbital parameters to interpret the skin sensitization potential of 5-chloro-2-methylisothiazol-3-one and 2-methylisothiazol-3-one. Chemical Research in Toxicology 18: 324 - 329.
  • T Ghafourian, MTD Cronin (2005) The impact of variable selection on the modelling of oestrogenicity. SAR and QSAR in Environmental Research 16:171-190.
  • TI Netzeva, AO Aptula, E Benfenati, MTD Cronin, G Gini, I Lessigiarska, U Maran, M Vracko, Schuurmann, G (2005) Description of the electronic structure of organic chemicals using semiempirical and ab initio methods for development of toxicological QSARs. Journal of Chemical Information and Modeling 45:106-114.
  • I Lessigiarka, I Pajeva, MTD Cronin, AP Worth (2005) 3D QSAR investigation of the blood-brain barrier penetration of chemical compounds. SAR and QSAR in Environmental Research 16:79-91.
  • N Manga, JC Duffy, PH Rowe, MTD Cronin (2005) Structure-based methods for the prediction of the dominant P450 enzyme in human drug biotransformation: consideration of CYP3A4, CYP2C9, CYP2D6. SAR and QSAR in Environmental Research 16:43-61.

 

2004

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  • A Geronikaki, E Babaev, J Dearden, W Dehaen, D Filimonov, I Galaeva, V Krajneva, A Lagunin, F Macaev, G Molodavkin, V Poroikov, S Pogrebnoi, V Saloutin, A Stepanchikova, E Stingaci, N Tkach, L Vlad, T Voronina (2004) Design, synthesis, computational and biological evaluation of new anxiolytics. Bioorganic and Medicinal Chemistry 12:6559-6568.
  • MTD Cronin ,JC Dearden, JC Duffy, TW Schultz (2004) QSAR2004 Workshop - Preface. SAR and QSAR in Environmental Research 15:321-322.
  • TW Schultz, TI Netzeva, MTD Cronin (2004) Evaluation of QSARs for ecotoxicity: a method for assigning quality and confidence. SAR and QSAR in Environmental Research 15:385-397.
  • AO Aptula, MTD Cronin (2004) Prediction of hERG + blocking potency: application of structural knowledge. SAR and QSAR in Environmental Research 15:399-411.
  • I Lessigiarska, AP Worth, Bsokull-Kluttgen, S Jeram, JC Dearden, TI Netzeva, MTD Cronin (2004) QSAR investigation of a large data set for fish, algae and Daphnia toxicity. SAR and QSAR in Environmental Research 15:413-431.
  • OA Raevsky, JC Dearden (2004) Creation of predictive models of aquatic toxicity of environmental pollutants with different mechanisms of action on the basis of moelcular similarity and HYBOT descriptors. SAR and QSAR in Environmental Research 15:433-448.
  • JC Dearden, NM Shinnawei (2004) Improved prediction of fish bioconcentration factor of hydrophobic chemicals. SAR and QSAR in Environmental Research 15:449-455.
  • T Ghafourian, MTD Cronin (2004) Comparison of electrotopological-state indices versus atomic charge and superdelocalisability indices in a QSAR study of receptor binding properties of halogenated estradiol derivatives. Molecular Diversity 8: 343-355.
  • T Ghafourian, MTD Cronin (2004) Endocrine disrupting chemicals in the environment. Outlooks on Pest Management 15: 211-214.
  • JC Dearden, EHY Wong, JD Walker (2004) Molecular connectivity: polarity correction to improve correlation with hydrophobicity. QSAR and Combinatorial Science 2:75-79.
  • TI Netzeva, JC Dearden, R Edwards, ADP Worgan, MTD Cronin (2004) Toxicological Evaluation and QSAR Modelling of Aromatic Amines to Chlorella vulgaris. Bulletin of Environmental Contamination and Toxicology 73:385 - 391.
  • T Ghafourian, JC Dearden (2004) The use of molecular electrostatic potentials as hydrogen-bonding-donor parameters for QSAR studies. Il Farmaco 59:473-479.
  • MTD Cronin, DJ Livingstone (eds) (2004) Predicting Chemical Toxicity and Fate. CRC Press, Boca Raton FL, USA.
  • MTD Cronin (2004) Predicting chemical toxicity and fate in humans and the environment - an introduction. In MTD Cronin, DJ Livingstone (eds) Predicting Chemical Toxicity and Fate. CRC Press, Boca Raton FL, USA, pp 3-13.
  • MTD Cronin, DJ Livingstone (2004) Calculation of physicochemical properties. In MTD Cronin, DJ Livingstone (eds) Predicting Chemical Toxicity and Fate. CRC Press, Boca Raton FL, USA, pp 31-40.
  • TI Netzeva (2004) Whole molecule and atom-based topological descriptors. In MTD Cronin, DJ Livingstone (eds) Predicting Chemical Toxicity and Fate. CRC Press, Boca Raton FL, USA, pp 61-83.
  • JC Duffy (2004) Prediction of pharmacokinetic parameters in drug design and toxicology. In MTD Cronin, DJ Livingstone (eds) Predicting Chemical Toxicity and Fate. CRC Press, Boca Raton FL, USA, pp 229-261.
  • TW Schultz, TI Netzeva (2004) Development and evaluation of QSARs for ecotoxic endpoints: the benzene response-surface model for Tetrahymena toxicity. In MTD Cronin, DJ Livingstone (eds) Predicting Chemical Toxicity and Fate. CRC Press, Boca Raton FL, USA, pp 265-284.
  • JC Dearden (2004) QSAR modeling of bioaccumulation. In MTD Cronin, DJ Livingstone (eds) Predicting Chemical Toxicity and Fate. CRC Press, Boca Raton FL, USA, pp 333-355.
  • JC Dearden (2004) QSAR modeling of soil sorption. In MTD Cronin, DJ Livingstone (eds) Predicting Chemical Toxicity and Fate. CRC Press, Boca Raton FL, USA, pp 357-371.
  • AP Worth, MTD Cronin, CJ van Leeuwen (2004) A framework for promoting the acceptance and regulatory use of (quantitative) structure-activity relationships. In MTD Cronin, DJ Livingstone (eds) Predicting Chemical Toxicity and Fate. CRC Press, Boca Raton FL, USA, pp 429-440.
  • I Lessigiarska, MTD Cronin, AP Worth, JC Dearden, TI Netzeva (2004) QSARs for toxicity to the bacterium Sinorhizobium meliloti. SAR and QSAR in Environmental Research 15:169-190.
  • AP Worth, MTD Cronin (2004) Report of the Workshop on the validation of QSARs and other computational prediction models. Alternatives to Laboratory Animals 30 ( Supplement 1):703-706.
  • MTD Cronin, TI Netzeva, JC Dearden, R Edwards, ADP Worgan (2004) Assessment and modelling of the toxicity of organic chemicals to Chlorella vulgaris: development of a novel database. Chemical Research in Toxicology 17:545-554.
  • T Ghafourian, M Barzegar-Jalali, N Hakimiha, MTD Cronin (2004) Quantitative structure-pharmacokinetic relationship modelling: apparent volume of distribution. Journal of Pharmacy and Pharmacology 56: 339-350
  • TI Netzeva, JC Dearden, R Edwards, ADP Worgan, MTD Cronin (2004) QSAR analysis of the toxicity of aromatic compounds to Chlorella vulgaris in a novel short-term assay. Journal of Chemical Information and Computer Science 44:258-265.

 

2003

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  • JC Dearden (2003) In silico prediction of drug toxicity. Journal of Computer-Aided Molecular Design 17: 119-127.
  • JC Dearden, TI Netzeva (2003) QSAR prediction of environmental toxicity of oxygen- and sulphur-containing heterocycles. In VG Kartsev (Ed.) Oxygen- and Sulfur-Containing Heterocycles, Vol. 1. IBS Press, Moscow, pp. 37-51.
  • TI Netzeva, AO Aptula, SH Chaudary, JC Duffy, TW Schultz, G Schüürmann, MTD Cronin (2003) Structure-activity relationships for the toxicity to Tetrahymena pyriformis: influence of free radical formation. QSAR and Combinatorial Science 22: 575-582.
  • MTD Cronin (2003) Opportunities for computer-aided prediction of toxicity in drug discovery. Business Briefing: Pharmagenerics 2003. Business Briefings Ltd, London. September 2003.
  • MTD Cronin, JS Jaworska, JD Walker, MHI Comber, CD Watts, AP Worth (2003) Use of QSARs in international decision-making frameworks to predict health effects of chemical substances. Environmental Health Perspectives 111: 1391-1401. Download this paper here|
  • MTD Cronin, JD Walker, JS Jaworska, MHI Comber, CD Watts, AP Worth (2003) Use of QSARs in international decision-making frameworks to predict ecologic effects and environmental fate of chemical substances. Environmental Health Perspectives 111:1376-1390. Download this paper here|
  • L Eriksson, J Jaworska, AP Worth, MTD Cronin, RM McDowell, P Gramatica (2003) Methods for reliability and uncertainty assessment and applicability evaluations of classification- regression-based and QSARs. Environmental Health Perspectives 111:1361-1375. Download this paper here|
  • JD Walker, J Jaworska, MHI Comber, TW Schultz, JC Dearden (2003) Guidelines for developing and using Quantitative Structure- Activity Relationships. Environmental Toxicology and Chemistry 22: 1653-1665.
  • JC Dearden (2003) Quantitative Structure-Property Relationships for prediction of boiling point, vapor pressure, and melting point. Environmental Toxicology and Chemistry 22: 1696-1709.
  • JC Dearden, G Schüürmann (2003) Quantitative Structure-Property Relationships for predicting Henry's law constant from molecular structure. Environmental Toxicology and Chemistry 22: 1755-1770.
  • MTD Cronin, JC Dearden, JD Walker, AP Worth (2003) Quantitative Structure-Activity Relationships for human health effects: commonalities with other endpoints. Environmental Toxicology and Chemistry 22: 1829-1843.
  • JD Walker, M Enache, JC Dearden (2003) Quantitative Cationic-Activity Relationships for predicting toxicity of metals. Environmental Toxicology and Chemistry 22:1916-1935.
  • TI Netzeva, TW Schultz, AO Aptula, MTD Cronin (2003) Partial least squares modelling of the acute toxicity of aliphatic compounds to Tetrahymena pyriformis. SAR and QSAR in the Environmental Research 14:265-283.
  • A Gallegos-Saliner, L Amat, R Carbó-Dorca, TW Schultz, MTD Cronin (2003) Molecular quantum similarity analysis of estrogenic activity. Journal of Chemical Information and Computer Sciences 43: 1166-1176.
  • N Manga, JC Duffy, PH Rowe, MTD Cronin (2003) A hierarchical QSAR model for urinary excretion of drugs in humans as a predictive tool for biotransformation. QSAR and Combinatorial Science 22:263-273.
  • M Enache, JC Dearden, JD Walker (2003) QSAR analysis of metal ion toxicity data in sunflower callus cultures (Helianthus annuus "Sunspot"). QSAR and Combinatorial Science 22:234-241.
  • EL Hamblen, MTD Cronin, TW Schultz (2003) Estrogenicity and acute toxicity of selected anilines using a recombinant yeast assay. Chemosphere 52: 1173-1181.
  • ADP Worgan, JC Dearden, R Edwards, TI Netzeva, MTD Cronin (2003) Evaluation of a novel short-term algal toxicity assay by the development of QSARs and inter-species relationships for narcotic chemicals. QSAR and Combinatorial Science 22:204-209.
  • AO Aptula, R Kuhne, R-U Ebert, MTD Cronin, TI Netzeva, G Schuurmann (2003) Modeling discrimination between antibacterial and non-antibacterial activity based on 3D molecular descriptors. QSAR and Combinatorial Science 22:113-128.
  • JG Bundy, H Maciel, MTD Cronin, GI Paton (2003) Limitations of a cosolvent for ecotoxicity testing of hydrophobic compounds. Bulletin of Environmental Contamination and Toxicology 70: 1-8.
  • MTD Cronin, TW Schultz (2003) Pitfalls in QSAR. Journal of Molecular Structure (Theochem) 622: 39-51.
  • TW Schultz, MTD Cronin, JD Walker, AO Aptula (2003) Quantitative structure-activity relationships (QSARs) in toxicology: a historical perspective. Journal of Molecular Structure (Theochem) 622: 1-22.
  • TW Schultz, MTD Cronin, TI Netzeva (2003) The present status of QSAR in toxicology. Journal of Molecular Structure (Theochem) 622: 23-38.
  • AP Worth, MTD Cronin (2003) The use of discriminant analysis, logistic regression and classification tree analysis in the development of classification models for human health effects. Journal of Molecular Structure (Theochem) 622: 97-111.
  • TW Schultz, MTD Cronin (2003) Essential and desirable characteristics of ecotoxicity quantitative structure-activity relationships. Environmental Toxicology and Chemistry 22: 599-607.
  • TI Netzeva, AO Aptula, TW Schultz, MTD Cronin (2003) Modelling the acute ecotoxicity of aliphatic chemicals to Tetrahymena pyriformis. In M Ford, D Livingstone, J Dearden, H van de Waterbeemd (Eds) Designing Drugs and Crop Protectants: Processes, Problems and Solutions, Blackwell, Oxford, pp. 12-14.
  • N Manga, JC Duffy, PH Rowe, MTD Cronin (2003) QSARs to predict extent of drug biotransformation in humans. In M Ford, D Livingstone, J Dearden, H van de Waterbeemd (Eds) Designing Drugs and Crop Protectants: Processes, Problems and Solutions, Blackwell, Oxford, pp. 31-33.
  • JC Dearden, TI Netzeva, R Bibby (2003) A comparison of commercially available software for the prediction of partition coefficient. In M Ford, D Livingstone, J Dearden, H van de Waterbeemd (Eds) Designing Drugs and Crop Protectants: Processes, Problems and Solutions, Blackwell, Oxford, pp. 169-170.
  • JC Dearden, TI Netzeva, R Bibby (2003) A comparison of commercially available software for the prediction of aqueous solubility. In M Ford, D Livingstone, J Dearden, H van de Waterbeemd (Eds) Designing Drugs and Crop Protectants: Processes, Problems and Solutions, Blackwell, Oxford, pp. 170-172.
  • MTD Cronin, and TW Schultz (2003) Evaluation of mechanistic and statistical QSARs for toxicity: survival of the (statistically) fittest? In M Ford, D Livingstone, J Dearden, H van de Waterbeemd (Eds) Designing Drugs and Crop Protectants: Processes, Problems and Solutions, Blackwell, Oxford, pp. 294-296.
  • MTD Cronin (2003) Computer-aided prediction of drug toxicity and metabolism. In: A Hillisch, R Hilgenfeld (Eds) Modern Methods of Drug Discovery. Burhäuser Verlag, Basel, Switzerland, pp. 259-278.
  • TWSchultz, TI Netzeva, MTD Cronin (2003) Selection of data sets for QSARs: analyses of Tetrahymena toxicity from aromatic compounds. SAR and QSAR in the Environmental Sciences 14:59-81.

 


 

 

2002

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  • TW Schultz, MTD Cronin, TI Netzeva, AO Aptula (2002) Structure-toxicity relationships for aliphatic chemicals evaluated with Tetrahymena pyriformis. Chemical Research in Toxicology 15: 1602-1609.
  • JC Dearden (2002) Prediction of environmental toxicity and fate using quantitative structure-activity relationships (QSARs). Journal of Brazilian Chemical Society 13: 754-762.
  • MTD Cronin, AO Aptula, JC Dearden, JC Duffy, TI Netzeva, H Patel, PH Rowe, TW Schultz, AP Worth, K Voutzoulidis, G Schüürmann (2002) Structure-based classification of antibacterial activity. Journal of Chemical Information and Computer Sciences 42: 869-878.
  • MTD Cronin, AO Aptula, JC Duffy, TI Netzeva, PH Rowe, IV Valkova, TW Schultz (2002) Comparative assessment of methods to develop QSARs for the prediction of the toxicity of phenols to Tetrahymena pyriformis. Chemosphere 49: 1201-1221.
  • MTD Cronin, JC Dearden, JC Duffy, R Edwards, N Manga, AP Worth, ADP Worgan (2002) The importance of hydrophobicity and electrophilicity descriptors in mechanistically-based QSARs for toxicological endpoints. SAR and QSAR in the Environmental Sciences 13:167-176.
  • H Patel, TW Schultz, MTD Cronin (2002) Physico-chemical interpretation and prediction of dimyristoyl-phosphatidyl choline-water partition coefficient. Journal of Molecular Structure (Theochem) 593: 9-18.
  • AO Aptula, TI Netzeva, IV Valkova, MTD Cronin, TW Schultz, R Kühne, ü Schüürmann (2002) Multivariate discrimination between modes of toxic action of phenols. Quantitative Structure-Activity Relationships 21:12-22.
  • H Patel, W ten Berge, MTD Cronin (2002) Quantitative structure-activity relationships (QSARs) for the prediction of skin permeation of exogenous chemicals. Chemosphere 48:603-613.
  • GP Moss, JC Dearden, H Patel, MTD Cronin (2002) Quantitative structure-permeability relationships (QSPRs) for percutaneous absorption. Toxicology in Vitro 16: 299-317.
  • GP Moss, MTD Cronin (2002) Quantitative structure- permeability relationships for percutaneous absorption: re-analysis of steroid data. International Journal of Pharmaceutics. 238:105-109.
  • JR Seward, MTD Cronin, TW Schultz (2002) The effect of precision of molecular orbital descriptors on toxicity modeling of selected pyridines. SAR and QSAR in the Environmental Sciences 13:325-340
  • JC Dearden, D Bentley (2002) The components of the "Critical Quartet" log Kow values assessed by four commercial software packages. SAR and QSAR in the Environmental Sciences 13:185-197
  • TW Schultz, GD Sinks, MTD Cronin (2002) Structure-activity relationships for gene activation oestrogenicity: evaluation of a diverse set of aromatic compounds. Environmental Toxicology 17: 14-23

 

 

2001

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  • JC Duffy, JC Dearden, C Rostron (2001) Design, synthesis amd biological testing of a novel series of anti-inflammatory drugs. Journal of Pharmacy and Pharmacology 53: 1505-1514.
  • AP Worth, MTD Cronin (2001) Prediction models for eye irritation potential based on endpoints of the HETCAM and neutral red uptake tests. In Vitro & Molecular Toxicology 14: 143-156.
  • AP Worth, MTD Cronin (2001) The use of pH measurements to predict the potential of chemicals to cause dermal and occular toxicity. Toxicology 169: 119-131.
  • MTD Cronin, N Manga, JR Seward, GD Sinks, TW Schultz (2001) Parametrization of electrophilicity for the prediction of the toxicity of aromatic compounds. Chemical Research in Toxicology 14: 1498-1505.
  • MTD Cronin, TW Schultz (2001) Development of quantitative structure-activity relationships for the toxicity of aromatic compounds to Tetrahymena pyriformis: comparative assessment of the methodologies. Chemical Research in Toxicology 14: 1284-1295.
  • H Patel, MTD Cronin (2001) A novel index for the description of molecular linearity. Journal of Chemical Information and Computer Sciences 41: 1228-1236.
  • AP Worth, MTD Cronin (2001) The use of bootstrap resampling to assess the variability of Draize tissue scores. Alternatives to Laboratory Animals 29: 447-459.
  • AP Worth, MTD Cronin (2001) The use of bootstrap resampling to assess the uncertainty of Cooper statistics. Alternatives to Laboratory Animals 29: 447-459.
  • JR Seward, MTD Cronin, TW Schultz (2001) Structure-toxicity nalyses of Tetrahymena pyriformis exposed to pyridines: an examination into extension of surface-response domains. SAR and QSAR in the Environmental Sciences 11: 489-512.
  • MTD Cronin (2001) Prediction of drug toxicity. Il Farmaco 56: 149-151.

 

 

2000

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  • MTD Cronin, GS Bowers, GD Sinks, TW Schultz (2000) Structure-toxicity relationships for aliphatic compounds encompassing a variety of mechanisms of toxic action to Vibrio fischeri. QSAR and SAR in Environmental Research 11:301-312.
  • TW Schultz, GD Sinks, MTD Cronin (2000) Effect of substituent size and dimensionality on potency of phenolic xenoestrogens evaluated with a recombinant yeast assay. Environmental Toxicology and Chemistry 19: 2637-2642
  • TT Tran, MTD Cronin, JC Dearden, H Morris (2000) The determination of anti-oxidant activity by electron spin resonance spectroscopy. Pesticide Management Science 56: 818-820.
  • AP Worth, MTD Cronin (2000) Embedded cluster modelling: a novel quantitative structure-activity relationship method for generating elliptic models of biological activity. In: M Balls, A-M van Zeller, ME Halder (Eds). Progress in the Reduction, Refinement and Replacement of Animal Experimentation. Elsevier Science BV, Amsterdam, pp. 479-491.
  • M Enache, P Palit, JC Dearden, NW Lepp (2000) Correlation of physico-chemical parameters with toxicity of metal ions to plants. Pesticide Management Science 56: 821-824.
  • T Ghafourian, JC Dearden (2000) The use of atomic charges and orbital energies as hydrogen-bonding-donor parameters for QSAR studies: comparison of MNDO, AM1 and PM3 methods. Journal of Pharmacy and Pharmacology 52:603-610.
  • MTD Cronin (2000) Computational methods for the prediction of drug toxicity. Current Opinion in Drug Discovery and Development 3:292-297.
  • MTD Cronin, YH Zhao, RL Yu (2000) pH-Dependence and QSAR analysis of the toxicity of phenols and anilines to Daphnia magna. Environmental Toxicology 15:140-148.
  • AP Worth, MTD Cronin (2000) Structure-permeability relationships for transcorneal penetration. Alternatives to Laboratory Animals 28:403-413.
  • JC Dearden, MTD Cronin, YH Zhao, OA Raevsky (2000) QSAR studies of compounds acting by polar and non-polar narcosis: an examination of the role of polarisability and hydrogen bonding. Quantitative Structure-Activity Relationships. 19:3-9.
  • MTD Cronin, TT Tran (2000) The use of QSAR for the prediction of free radical toxicity. In: C Rhodes (Ed) Toxicology of the Human Environment: the Critical Role of Free Radicals. Taylor and Francis, London. 453-472.
  • Y Huang, SPJ Kirby, P Harris, JC Dearden (2000) Interval estimation of the 90% effective dose: a comparison of bootstrap resampling methods with some large-sample approaches. Journal of Applied Statistics 27:63-73.
  • JC Dearden, MTD Cronin, SA Ahmed, JA Sharra (2000). QSPR prediction of Henry's law constant: improved correlation with new parameters. In: K Gundertofte, FS Jorgensen (Eds) Molecular Modelling and Prediction of Bioactivity Plenum Press, New York. pp. 273-274.

 

 

1999

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  • P Harris, M Hann, SPJ Kirby, JC Dearden (1999) Interval estimation of the median effective dose for a logistic dose-response curve. Journal of Applied Statistics 26:715-722.
  • M Enache, P Palit, JC Dearden, NW Lepp (1999) Evaluation of cation toxicities to sunflower: a study related to the assessment of environmental hazards. In Wenzel WW et al (Eds): Proceedings of Extended Abstracts of Fifth International Conference on the Biogeochemistry of Trace Elements, Vol. 2, Vienna, pp. 1120-1121.
  • M Enache, P Palit, JC Dearden, NW Lepp (1999) Responses to copper toxicity during in vitro callus initiation in sunflower. In Wenzel WW et al (Eds): Proceedings of Extended Abstracts of Fifth International Conference on the Biogeochemistry of Trace Elements, Vol. 2, Vienna, pp. 1152-1153.
  • KLE Kaiser, JC Dearden, K Klein, TW Schultz (1999) A note of caution to users of ECOSAR. Water Quality Research Journal of Canada. 34:179-182.
  • P Palit, JC Dearden, MTD Cronin, M Sandhu (1999) QSAR study of some antidiabetic sulphonylureas and thiazolidinediones. Journal of Pharmacy and Pharmacology 51(Suppl):259.
  • JC Duffy, MTD Cronin, JC Dearden, GP Moss, G Murray-Dickson (1999) Prediction of blood-brain barrier partitioning using QSAR analysis. Journal of Pharmacy and Pharmacology 51(Suppl):260.
  • JC Dearden, MTD Cronin, S Shah (1999) QSAR investigation of antimalarial activity and cytotoxicity of some quassinoids. Journal of Pharmacy and Pharmacology 51(Suppl):266.
  • JC Dearden, MTD Cronin, GR Thomas (1999) QSAR correlation of COX-1/COX-2 selectivity of some 1,2-diarylimidazoles. Journal of Pharmacy and Pharmacology 51(Suppl):267
  • JC Dearden (1999) The prediction of melting point. In: Advances in Quantitative Structure-Property Relationships. JAI Press. pp: 127-175.
  • AP Worth, MTD Cronin (1999) Embedded Cluster Modelling - A novel method for analysing embedded data sets. Quantitative Structure-Activity Relationships 18:229-235.
  • TW Schultz, GD Sinks, MTD Cronin (1999) Response-surface analyses for toxicity to Tetrahymena pyriformis: reactive carbonyl-containing aliphatic chemicals. Journal of Chemical Information and Computer Sciences 39:304-309.
  • JC Dearden, T Ghafourian (1999) Hydrogen bonding parameters for QSAR: comparison of indicator variables, hydrogen bond counts, molecular orbital and other parameters. Journal of Chemical Information and Computer Sciences 39:231-235.
  • MTD Cronin, JC Dearden, GP Moss, G Murray-Dickson (1999) Investigation of the mechanism of flux across human skin in vitro by quantitative structure-permeability relationships. European Journal of Pharmaceutical Sciences 7:325-330.

 

 

1998

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  • MTD Cronin, BW Gregory, TW Schultz (1998) Quantitative structure- activity analyses of nitrobenzene toxicity to Tetrahymena pyriformis. Chemical Research in Toxicology 11:902-908.
  • YH Zhao, GD Ji, MTD Cronin, JC Dearden (1998) QSAR study of the toxicity of benzoic acids to Vibrio fischeri, Daphnia magna and carp. The Science of the Total Environment 216:205-215.
  • YH Zhao, MTD Cronin, JC Dearden (1998) Quantitative structure-activity relationships of chemicals acting by non-polar narcosis - theoretical considerations. Quantitative Structure-Activity Relationships 17:131-138.
  • MTD Cronin, TW Schultz (1998) Structure-toxicity relationships for three mechanisms of toxic action to Vibrio fischeri. Environmental and Ecotoxicological Safety 39:65-69.
  • JC Dearden, R Leak (1998) Rational drug design: combinatorial chemistry, QSAR and molecular modelling (guest editorial). Pharmacy and Pharmacological Communications 4:137-138.
  • MTD Cronin (1998) Computer-aided prediction of drug toxicity in high-throughput screening. Pharmacy and Pharmacology Communication 4:157-163.
  • MTD Cronin, JC Dearden, R Gupta, GP Moss (1998) An investigation of the mechanism of flux across polydimethylsiloxane membranes by use of quantitative structure-permeability relationships. Journal of Pharmacy and Pharmacology 50:143-152.
  • JC Dearden, MTD Cronin, C Higgins, DR Mottram, H Kapur (1998) QSAR study of the a1-adrenoceptor antagonist activity of WB4191 derivatives. Pharmacy and Pharmacology Communications 4:89-93.

 

 

1997

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  • MTD Cronin, JC Dearden (1997) Correspondence Analysis of the skin sensitization potential of organic chemicals. Quant. Struct.-Act. Relat. 16:33-37.
  • R Mahmud, MD Tingle, JL Maggs, MTD Cronin, JC Dearden, BK Park (1997) Structural basis for the haemotoxicity of dapsone: the importance of the sulphonyl group. Toxicology 117:1-11
  • TW Schultz, MTD Cronin (1997) QSARs for weak acid respiratory uncouplers to Vibrio fisheri. Environ. Toxicol. Chem. 16:357-360.
  • JC Dearden, MD Barratt, R Benigni, DW Bristol, RD Combes, MTD Cronin, PN Judson, MP Payne, AM Richard, M tichy, AP Worth, JJ Yourick (1997) The development and validation of expert systems for predicting toxicity. ATLA 25:223-252.
  • MTD Cronin, TW Schultz (1997) Validation of Vibrio fisheri acute toxicity data: Mechanism of action-based QSARs for non-polar narcotics and polar narcotic phenols. Sci. Tot. Environ. 204:75-88.
  • J.C. Dearden, MTD Cronin, D. Wee (1997) Prediction of hydrogen bond donor ability using new quantum chemical parameters. J. Pharm. Pharmacol. 49 (S4):110
  • TW Schultz, GD Sinks, MTD Cronin (1997) Quinone-induced aquatic toxicity: structure-activity relationships. Aquat. Toxicol. 39:267-278.

 


 

 

1996

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  • MTD Cronin (1996) Quantitative Structure-Activity Relationship (QSAR) Analysis of the Relative Acute Neurotoxicity of Solvents. Toxicol. in vitro 10:103-110.
  • MTD Cronin, TW Schultz (1996) Structure-Toxicity Relationships for Phenols to Tetrahymena pyriformis. Chemosphere 32:1453-1468.
  • MTD Cronin (1996) The Use of Cluster Significance Analysis to Identify Asymmetric QSAR Data Sets in Toxicology. An Example with Eye Irritation Data. SAR QSAR Environ. Res. 5:167-175.
  • O de Silva, DA Basketter, MD Barratt, E Corsini, MTD Cronin, PK Das, J Degwert, A Enk, JL Garrigue, C Hauser, I Kimber, J-P Lepoittevin, J Peguet, M Ponec (1996) Alternative methods for skin sensitization testing. The report and recommendations of ECVAM Workshop 19. ATLA. 24:683-705.
  • JC Dearden, MTD Cronin (1996) Quantitative Structure-Biodegradability Studies: An Investigation of the MITI Aromatic Compound Data-Base. In: Peijnenburg WJGM and Damborsky J (Eds) Biodegradability Prediction, Kluwer, Netherlands, 93-104.
  • JC Dearden (1996) Descriptors and techniques for quantitative structure-biodegradability studies. SAR QSAR Environ. Res. 5:17-26.
  • A Bartlett, JC Dearden, PR Sibley (1996) In vitro quantitation of cross-reactivity between b-lactam antibiotics and anti-benzyl penicillin antibodies. Toxicol. in Vitro 10:291-295.
  • JC Duffy, JC Dearden, C Rostron (1996). A QSAR study of anti-inflammatory N-arylanthranilic acids. J.Pharm. Pharmacol. 48:883-886.

 

 

1995

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  • JC Dearden, MTD Cronin, TW Schultz, DT Lin (1995). QSAR Study of the Toxicity of Nitrobenzenes to Tetrahymena pyriformis. Quant. Struct.-Act. Relat. 14:427-432.
  • JC Dearden, MTD Cronin, AJ Dobbs (1995) Quantitative Structure- Activity Relationships as a Tool to Assess the Comparative Toxicity of Organic Chemicals. Chemosphere 31:2521-2528
  • MTD Cronin, SE Bryant, JC Dearden, TW Schultz (1995) Quantitative Structure- Activity Study of the Toxicity of Benzonitriles to the Ciliate Tetrahymena pyriformis. SAR QSAR Environ. Res 3:1-13.
  • MTD Cronin, JC Dearden (1995) QSAR in Toxicology 1. Prediction of Aquatic Toxicity. Quant. Struct.-Act. Relat. 14:1-5
  • MTD Cronin, JC Dearden (1995) QSAR in Toxicology 2. Prediction of Acute Mammalian Toxicity and Interspecies Relationships. Quant. Struct.-Act. Relat. 14:117-120.
  • MTD Cronin, JC Dearden (1995) QSAR in Toxicology 3. Prediction of Chronic Toxicities. Quant. Struct.-Act. Relat. 14:329-334.
  • MTD Cronin, JC Dearden (1995) QSAR in Toxicology 4. Prediction of Non-lethal mammalian toxicological endpoints, and expert systems for toxicity prediction. Quant. Struct.-Act. Relat. 14:518-523
  • IT Cousins, MTD Cronin, JC Dearden, CD Watts (1995) Use of Molecular Similarity Indices for QSAR Training Set Selection. SAR QSAR Environ. Res. 3:279-292.
  • MTD Cronin, JC Dearden (1995) QSAR Studies of Algal Toxicity. In: M Richardson (Ed.) "Environmental Toxicology Assessment", Taylor and Francis, London, pages 111-123.
  • A Bartlett, JC Dearden, PR Sibley (1995) Quantitative structure-activity relationships in the prediction of penicillin immunotoxicity. Quant. Struct.-Act. Relat. 14:258-263.
  • MD Barratt, JV Castell, M Chamberlain, RD Combes, JC Dearden, JH Fentem, I Gerner, A Giuliano, TJB Gray, DJ Livingstone, WM Provan, FAJJL Rutten, HJM Verhaar, P Zbinden (1995) The integrated use of alternative approaches for predicting toxic hazard. ATLA 23:410-429.
  • JC Dearden, IP Stott (1995) CoMFA prediction of biodegradability. SAR QSAR Environ. Res. 4:189-196.
  • JC Dearden, T. Ghafourian (1995) Investigation of calculated hydrogen bonding parameters for QSAR. In "QSAR and Molecular Modelling: Concepts, Computational Tools and Biological Applications" (ed. F Sanz, J Giraldo, F Manaut,) Prous, Barcelona, pp.117-119.
  • A Bartlett, JC Dearden, PR Sibley (1995) The use of quantitative structure-activity relationships in the prediction of the immunotoxicity of penicillins. In "QSAR and Molecular Modelling: Concepts, Computational Tools and Biological Applications" (ed. F Sanz, J Giraldo, F Manaut,) Prous, Barcelona, pp.187-189.
  • JC Duffy, JC Dearden, DVS Green (1995) Use of CATALYST in the design of novel non-steroidal anti-inflammatory analgesic drugs. In "QSAR and Molecular Modelling: Concepts, Computational Tools and Biological Applications" (ed. F Sanz, J Giraldo, F Manaut,) Prous, Barcelona, pp.289-291.


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