Liverpool Skylilne

Pharmacy and Biomolecular Sciences

Dr Judith Madden

Dr Judith Madden

Telephone: 0151 231 2032

ORCID

Biography

Judith Madden obtained a dual honours degree in chemistry and pharmacology from the University of Sheffield before completing a PhD in computer-aided drug development at Liverpool John Moores University. She worked as post-doctoral research associate at the University of Manchester investigating pharmacokinetics of drugs and other compounds of interest. Her research interests have developed from the combination this earlier work. Currently her work is focussed on the in silico prediction of activity/toxicity and ADME properties of drugs, cosmetics and other chemicals.

Degrees

1995, Liverpool John Moores University, United Kingdom, Ph D
1991, University of Sheffield, United Kingdom, BSc (Dual Hons) Chemistry and Pharmacology

Academic appointments

Reader in Molecular Design, Liverpool John Moores University, 2010 - present
Lecturer / Senior Lecturer, Liverpool John Moores University, 1998 - 2010
Research Associate, University of Manchester, 1996 - 1998

Postgraduate training

PG Cert LTHE, United Kingdom, Liverpool John Moores University, ? - 2001

Publications

Conference publication

Pletz J, Allen T, Madden J, Cronin MT, Webb S. 2019. A mechanistic model incorporating IVIVE to quantify a proposed AOP on the nephrotoxicity of NSAIDs TOXICOLOGY LETTERS, 55th Congress of the European-Societies-of-Toxicology (EUROTOX) - Toxicology - Science Providing Solutions 314 :S265-S265 Author Url

Yang C, Cronin MT, Ebbrell D, Firman JW, Kawamoto T, Madden JC, Magdziarz T, Mostrag A, Rathman JF, Theophilus EH. 2019. novel methods for estimating noael confidence bounds and optimising similarity measures for read-across workflows TOXICOLOGY LETTERS, 55th Congress of the European-Societies-of-Toxicology (EUROTOX) - Toxicology - Science Providing Solutions 314 :S259-S260 Author Url

Cronin MT, Benfenati E, Carnesecchi E, Ceriani L, Dorne J-L, Enoch SJ, Fioravanzo E, Gatnik MF, Kim J, Kovarich S, Livaniou A, Madden JC, Marusczyk J, Mostrag-Szlichtyng A, Tarkhov A, Rathman JF, Satori L, Schwab C, Worth AP, Yang C. 2019. A case study to leverage public resources to improve in silico chemical safety assessment TOXICOLOGY LETTERS, 55th Congress of the European-Societies-of-Toxicology (EUROTOX) - Toxicology - Science Providing Solutions 314 :S280-S280 Author Url

Cronin MTD, Bienfait B, Ebbrell DJ, Enoch SJ, Firman JW, Madden JC, Mostrag-Szlichtyng A, Rathman JF, Vitcheva V, Yang C. 2018. An extended mechanistically-based in silico profiler for liver toxicity TOXICOLOGY LETTERS, 54th Congress of the European-Societies-of-Toxicology (EUROTOX) - Toxicology Out of the Box 295 :S101-S101 DOI Author Url

Pletz J, Ebbrell DJ, Enoch SJ, Firman JW, Madden JC, Webb SD, Cronin MTD. 2018. Development of a Robust In Silico Profiler to Screen for Nephrotoxicity Endpoints TOXICOLOGY LETTERS, 54th Congress of the European-Societies-of-Toxicology (EUROTOX) - Toxicology Out of the Box 295 :S97-S97 DOI Author Url

Madden JC, Ebbrell DJ, Cronin MTD. 2018. Identifying potential analogues for read-across in Physiologically-Based Kinetic (PBK) modelling TOXICOLOGY LETTERS, 54th Congress of the European-Societies-of-Toxicology (EUROTOX) - Toxicology Out of the Box 295 :S100-S100 DOI Author Url

Dorne J-LCM, Amzal B, Quignot N, Wiecek W, Bechaux C, Darney K, Grech A, Brochot C, Beaudouin R, Bois F, Ragas A, Lautz L, Oldenkamp R, Kramer N, Kasteel E, Testai E, Vichi S, Di Consiglio E, Turco L, Buratti F, Tebby C, Cortinas-Abrahantes J, Paini A, Madden JC, Robinson T. 2018. Developing TK databases and tools to support food safety assessment TOXICOLOGY LETTERS, 54th Congress of the European-Societies-of-Toxicology (EUROTOX) - Toxicology Out of the Box 295 :S5-S6 DOI Author Url

Madden JC. 2018. Predictive Tools and Databases for Toxicokinetics TOXICOLOGY LETTERS, 54th Congress of the European-Societies-of-Toxicology (EUROTOX) - Toxicology Out of the Box 295 :S7-S7 DOI Author Url

Madden J, Pletz J, Webb S, Enoch S, Cronin M. 2017. Identifying potential liver toxicants using in vitro and in silico methods in a weight-of-evidence based approach TOXICOLOGY LETTERS, 53rd Congress of the European-Societies-of-Toxicology (EUROTOX) 280 :S133-S133 DOI Author Url

Schwab C, Yang C, Rathman J, Mostrag-Szlichtyng A, Tarkhov A, Liu J, Madden J, Bassan A, Fioravanzo E, Cronin M. 2017. Supporting data-mining, read-across and chemical space analysis for toxicity data gap filling using the COSMOS database TOXICOLOGY LETTERS, 53rd Congress of the European-Societies-of-Toxicology (EUROTOX) 280 :S285-S285 DOI Author Url

Yang C, Rathman J, Mostrag A, Schwab C, Tarkhov A, Liu J, Cronin M, Madden J, Bassan A, Fioravanzo E. 2017. COSMOS database as a tool for ontology-driven data mining, in silico modeling and read-across ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 254th National Meeting and Exposition of the American-Chemical-Society (ACS) on Chemistry's Impact on the Global Economy 254 Author Url

Cronin MT, Yang C, Arvidson K, Boyer I, Fioravanzo E, Heldreth B, Kim JH, Madden JC, Rathman J, Schwab C, Yamada T, Worth AP. 2016. Increasing the availability of high quality regulatory and toxicity data through the COSMOS DB DataShare Point TOXICOLOGY LETTERS, 52nd Congress of the European-Societies-of-Toxicology (EUROTOX) 258 :S122-S122 Author Url

Cronin MT, Yang C, Arvidson K, Boyer I, Fioravanzo E, Heldreth B, Kim JH, Madden JC, Rathman J, Schwab C, Yamada T, Worth AP. 2016. Increasing the availability of high quality regulatory and toxicity data through the COSMOS DB DataShare Point TOXICOLOGY LETTERS, 52nd Congress of the European-Societies-of-Toxicology (EUROTOX) 258 :S122-S122 DOI Author Url

Ellison CM, Madden JC, Mellor CL, Cronin MT. 2016. Improving in silico methods of ecotoxicity hazard identification for active pharmaceutical ingredients (APIs) TOXICOLOGY LETTERS, 52nd Congress of the European-Societies-of-Toxicology (EUROTOX) 258 :S121-S121 Author Url

Mellor CL, Ellison CM, Enoch SJ, Jais DM, Madden JC, Soares S, Tagliati CA, Cronin MT. 2016. Assessment of in silico approaches to predict adverse effects to the kidney and bladder TOXICOLOGY LETTERS, 52nd Congress of the European-Societies-of-Toxicology (EUROTOX) 258 :S117-S117 DOI Author Url

Ellison CM, Madden JC, Mellor CL, Cronin MT. 2016. Improving in silico methods of ecotoxicity hazard identification for active pharmaceutical ingredients (APIs) TOXICOLOGY LETTERS, 52nd Congress of the European-Societies-of-Toxicology (EUROTOX) 258 :S121-S121 DOI Author Url

Madden JC, Cronin MT, Pognan F, Ellison CM. 2016. An Automated Method to Assess and Document the Validity of In Silico Models The Toxicologist - Supplement to Toxicological Sciences, Society of Toxicology 55th Annual Meeting 150 :P22-PS1097

Cronin MT, Yang C, Bassan A, Arvidson K, Boyer I, Fioravanzo E, Heldreth B, Kim J, Madden C, Rathman J, Schwab C, Yamada T, Worth A. 2016. COSMOS DB as an International Share Point for Exchanging Safety Evaluation and Toxicity Data, and Expanding the Known Chemical Space Society of Toxicology 55th Annual Meeting 150 :P349-PS 2476

Lukac I, Leach A, Madden J, Holdgate G, Davies G. 2016. PHGDH: A case study for the structural rationalization of thermodynamics and kinetics of protein-ligand binding ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 251 Author Url

Lukac I, Leach A, Madden J. 2016. Theoceptors for lactate dehydrogenase A: A purely quantum mechanical approach to computing binding affinity ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 251 Author Url

Fuart-Gatnik M, Cronin MTD, Madden JC, Madden JC, Worth AP. 2015. Application of threshold of toxicological concern to biocides Toxicology Letters 238 Suppl S361, 51st Congress of the European Societies of Toxicology (Eurotox) DOI Author Url

Ellison C, Madden JC, Cronin MTD, Hewitt M. 2015. Identification of, and overcoming, the barriers to the regulatory use of in silico models for toxicity prediction. Toxicology Letters 238 Suppl S171, 51st Congress of the European Societies of Toxicology (Eurotox) DOI Author Url

Richarz AN, Enoch SJ, Fioravanzo E, Kovarich S, Madden JC, Mellor C, Mostrag-Szlichtyng A, Palczewska A, Przybylak K, Steinmetz F, Tsakovska I, Yang C, Cronin MTD. 2015. Chemical and mechanistic similarity based assessment of the cosmetics space supporting the evaluation of cosmetics-related substances. Toxicology Letters 238 Suppl S170, 51st Congress of the European Societies of Toxicology (Eurotox) DOI Author Url

Cronin MTD, Madden JC, Mellor C, Przybylak K, Schultz T, Steinmetz F, Richarz AN. 2015. Going beyond molecular similarity Toxicology Letters 238 Suppl S167, 51st Congress of the European Societies of Toxicology (Eurotox)

Steinmetz FP, Ebbrell DJ, Enoch SJ, Madden JC, Nelms M, Cronin MTD. 2015. Developing read-across for toxicity prediction within an AOP framework to support the transition from the analogue approach to local QSARs Toxicology Letters 238 Suppl S166, 51st Congress of the European Societies of Toxicology (Eurotox) DOI Author Url

Cronin M, Madden J, Mellor C, Przybylak K, Schultz T, Steinmetz F, Richarz A-N. 2015. Supporting read-across predictions of toxicity Going beyond molecular similarity TOXICOLOGY LETTERS, 51st Congress of the European-Societies-of-Toxicology (EUROTOX) 238 :S167-S167 DOI Author Url

Madden J, Nelms M, Cronin M, Enoch S. 2014. Identification of structural alerts for mitochondrial toxicity using chemotyper TOXICOLOGY LETTERS, 50th Congress of the European-Societies-of-Toxicology 229 :S162-S162 DOI Author Url

Madden JC, Hewitt M, Enoch S, Piechota P, Cronin M. 2013. Modelling local and systemic toxicity: Incorporation of in silico predictions 18th European Congress on Alternatives to Animal Testing

Madden J, Richarz A, Neagu D, Yang C, Fioravanzo E, Pery A, Worth A, Bertholdt M, Cronin M. 2013. The COSMOS Project - Developing Integrated Computational Approaches to Predict Repeated Dose Toxicity

Richarz A-N, Enoch S, Hewitt M, Madden J, Nelms M, Przybylak K, Yang C, Berthold M, Meinl T, Ohl P, Cronin M. 2013. In silico workflows for toxicity prediction implemented into KNIME TOXICOLOGY LETTERS, 221 :S81-S81 DOI Author Url

Cronin MTD, Madden JC, Richarz A-N, Nelms MD, Steinmetz F. 2013. Applying read-across for quantitative chronic toxicity prediction TOXICOLOGY LETTERS, 221 :S52-S52 DOI Author Url

Cronin M, Enoch S, Madden J, Richarz A, Roberts D. 2013. Category formation and read-across for toxicity prediction: A review of the current status and future directions TOXICOLOGY LETTERS, 49th Congress of the European-Societies-of-Toxicology (EUROTOX) 221 :S79-S80 DOI Author Url

Richarz A-N, Cronin M, Madden J, Lubinski L, Mokshina E, Urbaszek P, Puzyn T, Kuz'min V. 2013. Toxicity of nanomaterials: Availability and suitability of data for the development of in silico models TOXICOLOGY LETTERS, 49th Congress of the European-Societies-of-Toxicology (EUROTOX) 221 :S246-S246 DOI Author Url

Cronin MT, Enoch SJ, Hewitt M, Madden JC, Nelms M, Richarz AN. 2013. Improved In Silico Methods to Group Liver Toxicants Related to Adverse Outcome Pathways The Toxicologist – A Supplement to Toxicological Sciences 132: 189, Society of Toxicology 52nd Annual Meeting

Rathman J, Yang C, Arvidson K, Cronin MT, Enoch SJ, Hristozov H, Lan Y, Madden JC, Richarz AN, Ridley M, Sacher O, Schwab C, Yang L. 2013. Development of a COSMOS Database to Support In Silico Modelling for Cosmetics Ingredients and Related Chemicals The Toxicologist – A Supplement to Toxicological Sciences 132: 189, Society of Toxicology 52nd Annual Meeting

Cronin MTD, Enoch SJ, Nelms MD, Madden JC, Richarz A-N, Yang C. 2013. Linking Chemical Categories to Adverse Outcome Pathways for Chronic Toxicity INTERNATIONAL JOURNAL OF TOXICOLOGY, 33rd Annual Meeting of the American-College-of-Toxicology 32 :65-65 Author Url

Schwoebel JAH, Koleva YK, Madden JC, Cronin MTD. 2009. A computational investigation of the reactivity of electrophilic toxicants TOXICOLOGY LETTERS, 46th Congress of the European-Societies-of-Toxicology 189 :S259-S259 DOI Author Url

Madden JC, Enoch S, Cronin MTD, Mackridge A. 2009. Predicting the environmental toxicity of pharmaceuticals JOURNAL OF PHARMACY AND PHARMACOLOGY, 61 :A66-A67 Author Url

Duffy JC, Liew AVL, Cronin MTD. 2004. Prediction of pharmacokinetic parameters using quantitative structure-activity relationships EUROPEAN JOURNAL OF PHARMACEUTICAL SCIENCES, 8th European Congress of Pharmaceutical Sciences 23 :S71-S71 Author Url

Richarz A-N, Enoch SJ, Hewitt M, Madden JC, Przybylak K, Yang C, Berthold MR, Meinl T, Ohl P, Cronin MT. Flexible and transparent computational workflows for the prediction of target organ toxicity The Toxicologist – A Supplement to Toxicological Sciences, 132 :183

Journal article

Pawar G, Madden J, Ebbrell D, Firman J, Cronin M. 2019. In Silico Toxicology Data Resources to Support Read-Across and (Q)SAR Frontiers in Pharmacology, 10 DOI Author Url Publisher Url

Diukendjieva A, Tsakovska I, Alov P, Pencheva T, Pajeva I, Worth A, Madden J, Cronin MTD. 2019. Advances in the Prediction of Gastrointestinal Absorption: Quantitative Structure-Activity Relationship (QSAR) modelling of PAMPA Permeability Computational Toxicology, 10 :51-59 DOI Public Url

Madden J, Pawar G, Cronin M, Webb S, Tan Y-M, Paini A. 2019. In Silico Resources to Assist in the Development and Evaluation of Physiologically-Based Kinetic Models Compuational Toxicology, 11 :33-49 DOI Publisher Url Public Url

Mellor C, Marchese Robinson RL, Benigni R, Ebbrell D, Enoch S, Firman J, Madden J, Pawar G, Yang C, Cronin MTD. 2019. Molecular Fingerprint-Derived Similarity Measures for Toxicological Read-Across: Recommendations for Optimal Use Regulatory Toxicology and Pharmacology, 101 :121-134 DOI Author Url Public Url

Paini A, Leonard JA, Joossens E, Bessems JGM, Desalegn A, Dorne JL, Gosling JP, Heringa MB, Klaric M, Kliment T, Kramer NI, Loizou G, Louisse J, Lumen A, Madden JC, Patterson EA, Proença S, Punt A, Setzer RW, Suciu N, Troutman J, Yoon M, Worth A, Tan YM. 2019. Next generation physiologically based kinetic (NG-PBK) models in support of regulatory decision making Computational Toxicology, 9 :61-72 DOI Author Url Publisher Url Public Url

Lukac I, Abdelhakim H, Ward RA, St-Gallay SA, Madden JC, Leach AG. 2019. Predicting protein–ligand binding affinity and correcting crystal structures with quantum mechanical calculations: lactate dehydrogenase A Chemical Science, 10 :2218-2227 DOI Author Url Publisher Url Public Url

Cronin MTD, Madden JC, Yang C, Worth A. 2018. Unlocking the Potential of In Silico Chemical Safety Assessment – A Report on a Cross-Sector Symposium on Current Opportunities and Future Challenges Computational Toxicology, DOI Author Url Publisher Url Public Url

Nelms M, Mellor C, Enoch S, Judson R, Patlewicz G, Richard A, Madden J, Cronin MTD, Edwards S. 2018. A Mechanistic Framework for Integrating Chemical Structure and High-Throughput Screening Results to Improve Toxicity Predictions Computational Toxicology, 8 DOI Public Url

Pletz J, Enoch SJ, Jais DM, Mellor CL, Pawar G, Madden JC, Webb S, Tagliati C, Cronin MTD. 2018. A Critical Review of Adverse Effects to the Kidney: Mechanisms, Data Sources and In Silico Tools to Assist Prediction Expert Opinion on Drug Metabolism and Toxicology, DOI Author Url Publisher Url Public Url

Patel M, Chilton M, Sartini A, Gibson L, Barber C, Covey-Crump L, Przybylak K, Cronin MTD, Madden JC. 2018. Assessment and Reproducibility of Quantitative Structure–Activity Relationship Models by the Nonexpert Journal of Chemical Information and Modeling, 58 :673-682 DOI Author Url Public Url

Lukac I, Zarnecka J, Griffen EJ, Dossetter AG, St-Gallay SA, Enoch SJ, Madden JC, Leach AG. 2017. Turbocharging Matched Molecular Pair Analysis: Optimizing the Identification and Analysis of Pairs. J Chem Inf Model, 57 :2424-2436 DOI Author Url Public Url

Cronin MTD, Enoch SJ, Mellor CL, Przybylak KR, Richarz AN, Madden JC. 2017. In Silico Prediction of Organ Level Toxicity: Linking Chemistry to Adverse Effects Toxicological Research, DOI Author Url Public Url

Ebbrell DJ, Madden JC, Cronin MT, Schultz TW, Enoch SJ. 2016. Development of a fragment-based in silico profiler for Michael addition thiol reactivity. Chemical research in toxicology, DOI Author Url Public Url

Ellison CM, Piechota P, Madden JC, Enoch S, Cronin M. 2016. Adverse Outcome Pathway (AOP) informed modelling of aquatic toxicology - QSARs, read-across and inter-species verification of modes of action. Environmental science & technology, DOI Author Url Public Url

Ates G, Steinmetz FP, Doktorova TY, Madden JC, Rogiers V. 2016. Linking existing in vitro dermal absorption data to physicochemical properties: contribution to the design of a weight-of-evidence approach for the safety evaluation of cosmetic ingredients with low dermal bioavailability. Regulatory toxicology and pharmacology : RTP, DOI Author Url Public Url

steinmetz , madden , Cronin MTD. 2015. Data quality in the human and environmental health sciences: Using statistical confidence scoring to improve QSAR/QSPR modeling Journal of Chemical Information and Modeling, 55 :1739-1746 DOI Author Url Public Url

Hewitt M, Ellison CM, Cronin MTD, Pastor M, Steger-Hartmann T, Munoz-Muriendas J, Pognan F, Madden JC. 2015. Ensuring confidence in predictions: A scheme to assess the scientific validity of in silico models ADVANCED DRUG DELIVERY REVIEWS, 86 :101-111 DOI Author Url Public Url

Wen Y, Su L, Qin W, Zhao Y, Madden JC, Steinmetz FP, Cronin MTD. 2015. Investigation of Critical Body Residues and Modes of Toxic Action Based on Injection and Aquatic Exposure in Fish WATER AIR AND SOIL POLLUTION, 226 DOI Author Url Public Url

Nelms MD, Ates G, Madden JC, Vinken M, Cronin MTD, Rogiers V, Enoch SJ. 2015. Proposal of an in silico profiler for categorisation of repeat dose toxicity data of hair dyes ARCHIVES OF TOXICOLOGY, 89 :733-741 DOI Author Url Public Url

Nelms MD, Ates G, Madden JC, Vinken M, Cronin MTD, Rogiers V, Enoch SJ. 2015. Proposal of an in silico profiler for categorisation of repeat dose toxicity data of hair dyes Archives of Toxicology, 89 :733-741 DOI Public Url

Rodriguez-Sanchez N, Cronin MTD, Lillicrap A, Madden JC, Piechota P, Tollefsen KE. 2014. DEVELOPMENT OF A LIST OF REFERENCE CHEMICALS FOR EVALUATING ALTERNATIVE METHODS TO IN VIVO FISH BIOACCUMULATION TESTS ENVIRONMENTAL TOXICOLOGY AND CHEMISTRY, 33 :2740-2752 DOI Author Url Public Url

Enoch SJ, Roberts DW, Madden JC, Cronin MTD. 2014. Development of an In Silico Profiler for Respiratory Sensitisation ATLA-ALTERNATIVES TO LABORATORY ANIMALS, 42 :367-375 DOI Author Url Public Url

Madden JC, Rogiers V, Vinken M. 2014. Application of in silico and in vitro methods in the development of adverse outcome pathway constructs in wildlife PHILOSOPHICAL TRANSACTIONS OF THE ROYAL SOCIETY B-BIOLOGICAL SCIENCES, 369 DOI Author Url Public Url

Hutchinson TH, Madden JC, Naidoo V, Walker CH. 2014. Comparative metabolism as a key driver of wildlife species sensitivity to human and veterinary pharmaceuticals PHILOSOPHICAL TRANSACTIONS OF THE ROYAL SOCIETY B-BIOLOGICAL SCIENCES, 369 DOI Author Url Public Url

Steinmetz FP, Enoch SJ, Madden JC, Nelms MD, Rodriguez-Sanchez N, Rowe PH, Wen Y, Cronin MTD. 2014. Methods for assigning confidence to toxicity data with multiple values Identifying experimental outliers SCIENCE OF THE TOTAL ENVIRONMENT, 482 :358-365 DOI Author Url

Lubinski L, Urbaszek P, Gajewicz A, Cronin MTD, Enoch SJ, Madden JC, Leszczynska D, Leszczynski J, Puzyn T. 2013. Evaluation criteria for the quality of published experimental data on nanomaterials and their usefulness for QSAR modelling SAR and QSAR in Environmental Research, 24 :995-1008 DOI Author Url

Piechota P, Cronin MTD, Hewitt M, Madden JC. 2013. Pragmatic approaches to using computational methods to predict xenobiotic metabolism. J Chem Inf Model, 53 :1282-1293 DOI Author Url

Yang L, Neagu D, Cronin MTD, Hewitt M, Enoch SJ, Madden JC, Przybylak K. 2013. Towards a fuzzy expert system on toxicological data quality assessment Molecular Informatics, 32 :65-78 DOI Author Url

Ledbetter MR, Gutsell S, Hodges G, Madden JC, Rowe PH, Cronin MTD. 2012. Robustness of an immobilized artificial membrane high-performance liquid chromatography method for the determination of lipophilicity Journal of Chemical and Engineering Data, 57 :3696-3700 DOI Author Url

Madden JC, Hewitt M, Przybylak K, Vandebriel RJ, Piersma AH, Cronin MTD. 2012. Strategies for the optimisation of in vivo experiments in accordance with the 3Rs philosophy Regulatory Toxicology and Pharmacology, 63 :140-154 DOI

Cronin MTD, Enoch SJ, Hewitt M, Madden JC. 2011. Formation of mechanistic categories and local models to facilitate the prediction of toxicity Altex, 28 :45-49 DOI Author Url

Ellison CM, Sherhod R, Cronin MTD, Enoch SJ, Madden JC, Judson PN. 2011. Assessment of methods to define the applicability domain of structural alert models. J Chem Inf Model, 51 :975-985 DOI Author Url

Schwöbel JAH, Madden JC, Cronin MTD. 2011. Application of a chemical reactivity database to predict toxicity for reactive mechanisms Journal of Cheminformatics, 3 DOI

Schwöbel JAH, Koleva YK, Enoch SJ, Bajot F, Hewitt M, Madden JC, Roberts DW, Schultz TW, Cronin MTD. 2011. Measurement and estimation of electrophilic reactivity for predictive toxicology. Chem Rev, 111 :2562-2596 DOI Author Url

Schwöbel JAH, Wondrousch D, Koleva YK, Madden JC, Cronin MTD, Schüürmann G. 2010. Prediction of michael-type acceptor reactivity toward glutathione. Chem Res Toxicol, 23 :1576-1585 DOI Author Url

Cronin MTD, Koleva YK, Madden JC. 2010. (Q)SAR Models of Adverse Responses: Acute Systemic Toxicity :299-314 DOI

Ellison CM, Madden JC, Judson P, Cronin MTD. 2010. Using In Silico Tools in a Weight of Evidence Approach to Aid Toxicological Assessment MOLECULAR INFORMATICS, 29 :97-110 DOI Author Url

Jomova K, Kysel O, Madden JC, Morris H, Enoch SJ, Budzak S, Young AJ, Cronin MTD, Mazur M, Valko M. 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 DOI Author Url

Enoch SJ, Cronin MTD, Madden JC, Hewitt M. 2009. Formation of Structural Categories to Allow for Read-Across for Teratogenicity QSAR & COMBINATORIAL SCIENCE, 28 :696-708 DOI Author Url

Madden JC, Enoch SJ, Hewitt M, Cronin MTD. 2009. Pharmaceuticals in the environment: good practice in predicting acute ecotoxicological effects. Toxicol Lett, 185 :85-101 DOI Author Url

Cronin M, Bajot F, Enoch S, Sakutu Y, Madden J. 2009. In-silico identification of the skin sensitisation potential of active pharmaceutical ingredients JOURNAL OF PHARMACY AND PHARMACOLOGY, 61 :A17-A18 Author Url

Bajot F, Madden J, Cronin M. 2009. A quantitative structure-activity relationship analysis of the physicochemical determinants for organic anion transporting polypeptide 1A2 binding JOURNAL OF PHARMACY AND PHARMACOLOGY, 61 :A88-A88 Author Url

Denton P, Madden J, Roberts M, Rowe P. 2008. Students' response to traditional and computer-assisted formative feedback: A comparative case study BRITISH JOURNAL OF EDUCATIONAL TECHNOLOGY, 39 :486-500 DOI Author Url

Hewitt M, Cronin MTD, Madden JC, Rowe PH, Enoch SJ. 2007. Applying consensus models to heterogeneous datasets - Any benefit over single MLR models? DRUGS OF THE FUTURE, 32 :90-90 Author Url

Hewitt M, Azam S, Enoch SJ, Madden JC, Cronin MTD. 2007. Prioritising chemicals for testing: Risk assessment based on predicted mechanism of toxic action DRUGS OF THE FUTURE, 32 :112-113 Author Url

Kleinova M, Hewitt M, Brezova V, Madden JC, Cronin MTD, Valko M. 2007. Antioxidant properties of carotenoids: QSAR prediction of their redox potentials GENERAL PHYSIOLOGY AND BIOPHYSICS, 26 :97-103 Author Url

Cronin MTD, Dearden JC, Duffy JC, Schultz TW. 2004. QSAR2004 workshop - Preface SAR AND QSAR IN ENVIRONMENTAL RESEARCH, 15 :321-322 DOI Author Url

Gueorguieva I, Nestorov IA, Murby S, Gisbert S, Collins B, Dickens K, Duffy J, Hussain Z, Rowland M. 2004. Development of a whole body physiologically based model to characterise the pharmacokinetics of benzodiazepines. 1: Estimation of rat tissue-plasma partition ratios Journal of Pharmacokinetics and Pharmacodynamics, 31 :269-298 DOI Author Url

Netzeva TI, Aptula AO, Chaudary SH, Duffy JC, Schultz TW, Schuurmann G, Cronin MTD. 2003. Structure-activity relationships for the toxicity of substituted poly-hydroxylated benzenes to Tetrahymena pyriformis: Influence of free radical formation QSAR & COMBINATORIAL SCIENCE, 22 :575-582 DOI Author Url

Manga N, Duffy JC, Rowe PH, Cronin MTD. 2003. A hierarchical QSAR model for urinary excretion of drugs in humans as a predictive tool for biotransformation QSAR & COMBINATORIAL SCIENCE, 22 :263-273 DOI Author Url

Duffy JC, Cronin MTD, Dearden JC, Moss GP, Murray-Dickson G. 1999. Prediction of blood-brain barrier partitioning using QSAR analysis Journal of Pharmacy and Pharmacology, 51 :260

Dearden JC, Duffy JC. 1993. QSAR STUDY OF ANTI‐INFLAMMATORY ACTIVITY OF A SERIES OF N‐ARYLANTHRANILIC ACIDS Pharmacy and Pharmacology Communications, 45 :1142-1142 DOI

Hewitt M, Ellison CM, Enoch SJ, Madden JC, Cronin MTD. Integrating (Q)SAR models, expert systems and read-across approaches for the prediction of developmental toxicity. Reprod Toxicol, 30 :147-160 DOI Author Url

Hewitt M, Cronin MTD, Enoch SJ, Madden JC, Roberts DW, Dearden JC. In silico prediction of aqueous solubility: the solubility challenge. J Chem Inf Model, 49 :2572-2587 DOI Author Url

Cronin MTD, Bajot F, Enoch SJ, Madden JC, Roberts DW, Schwöbel J. The in chemico-in silico interface: challenges for integrating experimental and computational chemistry to identify toxicity. Altern Lab Anim, 37 :513-521 DOI Author Url

Ellison CM, Enoch SJ, Cronin MT, Madden JC, Judson P. Definition of the applicability domains of knowledge-based predictive toxicology expert systems by using a structural fragment-based approach. Altern Lab Anim, 37 :533-545 DOI Author Url

Enoch SJ, Cronin MTD, Schultz TW, Madden JC. Quantitative and mechanistic read across for predicting the skin sensitization potential of alkenes acting via Michael addition. Chem Res Toxicol, 21 :513-520 DOI Author Url

Enoch SJ, Cronin MTD, Schultz TW, Madden JC. An evaluation of global QSAR models for the prediction of the toxicity of phenols to Tetrahymena pyriformis. Chemosphere, 71 :1225-1232 DOI Author Url

Enoch SJ, Hewitt M, Cronin MTD, Azam S, Madden JC. Classification of chemicals according to mechanism of aquatic toxicity: an evaluation of the implementation of the Verhaar scheme in Toxtree. Chemosphere, 73 :243-248 DOI Author Url

Enoch SJ, Madden JC, Cronin MTD. Identification of mechanisms of toxic action for skin sensitisation using a SMARTS pattern based approach. SAR QSAR Environ Res, 19 :555-578 DOI Author Url

Koleva YK, Madden JC, Cronin MTD. Formation of categories from structure-activity relationships to allow read-across for risk assessment: toxicity of alpha,beta-unsaturated carbonyl compounds. Chem Res Toxicol, 21 :2300-2312 DOI Author Url

Ellison CM, Cronin MTD, Madden JC, Schultz TW. Definition of the structural domain of the baseline non-polar narcosis model for Tetrahymena pyriformis. SAR QSAR Environ Res, 19 :751-783 DOI Author Url

Hewitt M, Madden JC, Rowe PH, Cronin MTD. Structure-based modelling in reproductive toxicology: (Q)SARs for the placental barrier. SAR QSAR Environ Res, 18 :57-76 DOI Author Url

Hewitt M, Cronin MTD, Madden JC, Rowe PH, Johnson C, Obi A, Enoch SJ. Consensus QSAR models: do the benefits outweigh the complexity? J Chem Inf Model, 47 :1460-1468 DOI Author Url

Madden JC, Cronin MTD. Structure-based methods for the prediction of drug metabolism. Expert Opin Drug Metab Toxicol, 2 :545-557 DOI Author Url

Cronin MTD, Dearden JC, Duffy JC, Edwards R, Manga N, Worth AP, Worgan ADP. The importance of hydrophobicity and electrophilicity descriptors in mechanistically-based QSARs for toxicological endpoints. SAR QSAR Environ Res, 13 :167-176 DOI Author Url

Cronin MTD, Aptula AO, Dearden JC, Duffy JC, Netzeva TI, Patel H, Rowe PH, Schultz TW, Worth AP, Voutzoulidis K, Schüürmann G. Structure-based classification of antibacterial activity. J Chem Inf Comput Sci, 42 :869-878 DOI Author Url

Duffy JC, Dearden JC, Rostron C. Design, synthesis and biological testing of a novel series of anti-inflammatory drugs. J Pharm Pharmacol, 53 :1505-1514 DOI Author Url

Schwöbel JAH, Madden JC, Cronin MTD. Examination of Michael addition reactivity towards glutathione by transition-state calculations. SAR QSAR Environ Res, 21 :693-710 DOI Author Url

Manga N, Duffy JC, Rowe PH, Cronin MTD. Structure-based methods for the prediction of the dominant P450 enzyme in human drug biotransformation: consideration of CYP3A4, CYP2C9, CYP2D6. SAR QSAR Environ Res, 16 :43-61 DOI Author Url

Cronin MTD, Aptula AO, Duffy JC, Netzeva TI, Rowe PH, Valkova IV, Schultz TW. Comparative assessment of methods to develop QSARs for the prediction of the toxicity of phenols to Tetrahymena pyriformis. Chemosphere, 49 :1201-1221 DOI Author Url

Duffy JC, Dearden JC, Rostron C. A QSAR study of anti-inflammatory N-arylanthranilic acids. J Pharm Pharmacol, 48 :883-886 DOI Author Url

Ledbetter MR, Gutsell S, Hodges G, O'Connor S, Madden JC, Rowe PH, Cronin MTD. Prediction of immobilised artificial membrane chromatography retention factors using theoretical molecular fragments and structural features. SAR QSAR Environ Res, 24 :661-678 DOI Author Url

Lubinski L, Urbaszek P, Gajewicz A, Cronin MTD, Enoch S, Madden JC, Leszczynska D, Leszczynski J, Puzyn T. Evaluation criteria for the quality of published experimental data on nanomaterials and their usefulness for QSAR modelling SAR and QSAR in Environmental Research, 24 :995-1008 DOI

Madden JC, Hewitt M, Przybylak K, Vandebriel RJ, Piersma AH, Cronin MTD. Strategies for the optimisation of in vivo experiments in accordance with the 3Rs philosophy. Regul Toxicol Pharmacol, 63 :140-154 DOI Author Url

Przybylak KR, Madden JC, Cronin MTD, Hewitt M. Assessing toxicological data quality: basic principles, existing schemes and current limitations. SAR QSAR Environ Res, 23 :435-459 DOI Author Url

Koleva YK, Cronin MTD, Madden JC, Schwöbel JAH. Modelling acute oral mammalian toxicity. 1. Definition of a quantifiable baseline effect. Toxicol In Vitro, 25 :1281-1293 DOI Author Url

Schwöbel JAH, Madden JC, Cronin MTD. Application of a computational model for Michael addition reactivity in the prediction of toxicity to Tetrahymena pyriformis. Chemosphere, 85 :1066-1074 DOI Author Url

Ledbetter MR, Gutsell S, Hodges G, Madden JC, O'Connor S, Cronin MTD. Database of published retention factors for immobilized artificial membrane HPLC and an assessment of the effect of experimental variability. Environ Toxicol Chem, 30 :2701-2708 DOI Author Url

Hewitt M, Enoch SJ, Madden JC, Przybylak KR, Cronin MTD. Hepatotoxicity: A scheme for generating chemical categories for read-across, structural alerts and insights into mechanisms of action Critical Reviews in Toxicology, 43 :537-558 DOI Author Url

Arnold KE, Boxall ABA, Brown AR, Cuthbert RJ, Gaw S, Hutchinson TH, Jobling S, Madden JC, Metcalfe CD, Naidoo V, Shore RF, Smits JE, Taggart MA, Thompson HM. Assessing the Exposure Risk and Impacts of Pharmaceuticals in the Environment on Individuals and Ecosystems Biology Letters, 9 DOI Author Url

Ellison CM, Madden JC, Cronin MTD, Enoch SJ. Investigation of the Verhaar scheme for predicting acute aquatic toxicity: improving predictions obtained from Toxtree ver. 2.6. Chemosphere, 139 :146-154 DOI Author Url Public Url

Richarz A-N, Madden JC, Marchese Robinson RL, Lubiński Ł, Mokshina E, Urbaszek P, Kuz׳min VE, Puzyn T, Cronin MTD. Development of computational models for the prediction of the toxicity of nanomaterials Perspectives in Science, 3 :27-29 DOI Public Url

Enoch SJ. The development of an in silico profiler for mitochondrial toxicity Chemical Research in Toxicology, DOI Author Url Public Url

Przybylak KR, Madden JC, Covey-Crump E, Gibson L, Barber C, Patel M, Cronin MTD. Characterisation of data resources for in silico modelling: benchmark datasets for ADME properties. Expert Opin Drug Metab Toxicol, 14 :169-181 DOI Author Url Public Url

Ebbrell DJ, Madden JC, Cronin MTD, Schultz TW, Enoch SJ. Validation of a fragmnet-based profiler for thiol reactivity for the prediction of toxicity: skin sensitisation and tetrahymena pyriformis Chemical Research in Toxicology, DOI Author Url Public Url

Madden JC, Webb S, Enoch SJ, Colley H, Murdoch C, Shipley R, Sharma P, Yang C. In silico prediction of skin metabolism and its implication in toxicity assessment Computational Toxicology, DOI Public Url

Spinu N, Bal-Price A, Cronin M, Enoch S, Madden J, Worth A. Development and Analysis of an Adverse Outcome Pathway Network for Human Neurotoxicity Archives of Toxicology, DOI Author Url Public Url

Chapters

Madden JC. 2013. Sources of chemical information, toxicity data and assessment of their quality :98-126 9781849733847

Madden JC. 2013. Tools for grouping chemicals and forming categories :72-97 9781849733847

Cronin M, Madden J, Enoch S. 2013. Preface 9781849733847

Cronin MTD, Madden JC. 2010. In Silico Toxicology - an introduction Cronin M, Madden J. In Silico Toxicology :1-10 RSC 9781849730044

Madden JC. 2010. Introduction to QSAR and other in silico methods to predict toxicity Cronin M, Madden J. In Silico Toxicology :11-30 RSC 9781849730044

Nendza M, et al . 2010. Data Quality Assessment for in silico methods: a survey of appraoches and needs Cronin M, Madden J. In Silico Toxicology :59-118 RSC 9781849730044

Madden JC, Cronin MTD. 2010. Three-dimensional molecular modelling of receptor-based mechanisms in toxicology Cronin M, Madden J. In Silico Toxicology :210-227 RSC 9781849730044

Madden JC. 2010. Toxicokinetic considerations in predicting toxicity Cronin M, Madden J. In Silico Toxicology :531-557 RSC 9781849730044

Cronin MTD, Madden JC. 2010. Using in silico toxicity predictions: case studies for skin sensitisation Cronin M, Madden J. In Silico Toxicology :606-623 RSC 9781849730044

Cronin MTD, Enoch SJ, Madden JC. 2007. Quantitative Structure-Activity Relationships for Skin Corrosivity and Sensitisation Roberts MS, Walters KA. Dermal absorption and toxicity assessment Informa HealthCare 9780849375910

Madden JC. In silico approaches for predicting ADME properties Puzyn T, Leszczynski J, Cronin MTD. Recent Advances in QSAR Studies: Methods and Applications :283-304 Springer Verlag 9781402097829

Duffy JC. Prediction of Pharmacokinetic Parameters in Drug Design and Toxicology Cronin MTD, Livingstone D. Predicting chemical toxicity and fate :229-262 CRC 9780415271806

Madden JC. Acids and Bases Denton P, Rostron C. Pharmaceutics the Science of Medicine Design :86-104 Oxford University Press. Glasgow 9780199655311

Book

Cronin M, Madden J. 2010. In Silico Toxicology Cronin MTD, Madden JC. RSC 9781849730044

Cronin MTD, Madden JC, Enoch SJ , Roberts DW. Chemical Toxicity Prediction: Category Formation and Read-Across Royal Society of Chemistry

Report

Paini A, Joossens E, Bessems J, Desalegn A, Dorne JL, Gosling JP, Heringa MB, Klaric M, Kramer N, Loizou G, Louisse J, Lumen A, Madden JC, Patterson EA, Proenca S, Punt A, Setzer RW, Suciu N, Troutman J, Yoon M, Worth A, Tan YM. EURL ECVAM Workshop on New Generation of Physiologically-Based Kinetic Models in Risk Assessment JRC CONFERENCE AND WORKSHOP REPORTS: EURL ECVAM WORKSHOP ON NEW GENERATION OF PHYSIOLOGICALLY-BASED KINETIC MODELS IN RISK ASSESSMENT :1-76 DOI Publisher Url Public Url

Engagement & Impact

Membership of professional bodies:

Chartered Biologist, Royal Society of Biology (formerly the Institute of Biology)

External PGR examinations performed:

Mario Negri, PhD, DEVELOPMENT OF NEW METHODS FOR THE (Q)SAR APPLICABILITY DOMAIN ASSESSMENT

Mario Negri, PhD, Integration of Toxicity Data from Experiments and Non-Testing Methods Within a Weight of Evidence Procedure

Medway, School of Pharmacy, PhD, Computational estimation of biliary excretion of compounds and the role of transporters