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Radu Tamaian, Yuri Porozov & Sergey Shityakov. (2023) Exhaustive in silico design and screening of novel antipsychotic compounds with improved pharmacodynamics and blood-brain barrier permeation properties. Journal of Biomolecular Structure and Dynamics 0:0, pages 1-22.
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Xing-Xing Shi, Fan Wang, Zhi-Zheng Wang, Guang-Yi Huang, Min Li, Jesus Simal-Gandara, Ge-Fei Hao & Guang-Fu Yang. (2022) Unveiling toxicity profile for food risk components: A manually curated toxicological databank of food-relevant chemicals. Critical Reviews in Food Science and Nutrition 0:0, pages 1-16.
Read now
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O.V. Tinkov, V.Y. Grigorev & L.D. Grigoreva. (2021) QSAR analysis of the acute toxicity of avermectins towards Tetrahymena pyriformis. SAR and QSAR in Environmental Research 32:7, pages 541-571.
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M.C. Andreazza Costa, M. Miguel Castro Ferreira, R.R. Teixeira, A.P. Martins de Souza, A. Ramos de Aguiar, D. R. da Silva, C.M. Jonsson & S.C.N. Queiroz. (2021) Synthesis, biological activity, and four-dimensional quantitative structure–activity analysis of 2-arylidene indan-1,3-dione derivatives tested against Daphnia magna. SAR and QSAR in Environmental Research 32:2, pages 133-150.
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Angela S. Howard & Neepa Choksi. (2020) Evaluation of two in silico programs for predicting mutagenicity and carcinogenicity potential for 4-methylimidazole (4-MeI) and known metabolites. Toxicology Mechanisms and Methods 30:4, pages 246-256.
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Julia Pletz, Steven J. Enoch, Diviya M. Jais, Claire L. Mellor, Gopal Pawar, James W. Firman, Judith C. Madden, Steven D. Webb, Carlos A. Tagliati & Mark T. D. Cronin. (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 & Toxicology 14:12, pages 1225-1253.
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Anke Wilm, Jochen Kühnl & Johannes Kirchmair. (2018) Computational approaches for skin sensitization prediction. Critical Reviews in Toxicology 48:9, pages 738-760.
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Nagsen Gautam, Rhishikesh Thakare, Sandeep Rana, Amarnath Natarajan & Yazen Alnouti. (2015) Irreversible binding of an anticancer compound (BI-94) to plasma proteins. Xenobiotica 45:10, pages 858-873.
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Jochem W. van der Veen, Lya G. Soeteman-Hernández, Janine Ezendam, Rob Stierum, Frieke C. Kuper & Henk van Loveren. (2014) Anchoring molecular mechanisms to the adverse outcome pathway for skin sensitization: Analysis of existing data. Critical Reviews in Toxicology 44:7, pages 590-599.
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A.N. Richarz, T.W. Schultz, M.T.D. Cronin & S.J. Enoch. (2014) Experimental verification of structural alerts for the protein binding of sulfur-containing compounds. SAR and QSAR in Environmental Research 25:4, pages 325-341.
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N. Rodriguez-Sanchez, T.W. Schultz, M.T.D. Cronin & S.J. Enoch. (2013) Experimental verification of structural alerts for the protein binding of cyclic compounds acting as Michael acceptors. SAR and QSAR in Environmental Research 24:11, pages 963-977.
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M.D. Nelms, M.T.D. Cronin, T.W. Schultz & S.J. Enoch. (2013) Experimental verification, and domain definition, of structural alerts for protein binding: epoxides, lactones, nitroso, nitros, aldehydes and ketones. SAR and QSAR in Environmental Research 24:9, pages 695-709.
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M. Hewitt, S. J. Enoch, J. C. Madden, K. R. Przybylak & M. T. D. Cronin. (2013) Hepatotoxicity: A scheme for generating chemical categories for read-across, structural alerts and insights into mechanism(s) of action. Critical Reviews in Toxicology 43:7, pages 537-558.
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S.J. Enoch, M.T.D. Cronin & T.W. Schultz. (2013) The definition of the toxicologically relevant applicability domain for the SNAr reaction for substituted pyridines and pyrimidines. SAR and QSAR in Environmental Research 24:5, pages 385-392.
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Christine Jäckh, Eric Fabian, Bennard van Ravenzwaay & Robert Landsiedel. (2012) Relevance of xenobiotic enzymes in human skin in vitro models to activate pro-sensitizers. Journal of Immunotoxicology 9:4, pages 426-438.
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O. Mekenyan, S. Dimitrov, T. Pavlov, G. Dimitrova, M. Todorov, P. Petkov & S. Kotov. (2012) Simulation of chemical metabolism for fate and hazard assessment. V. Mammalian hazard assessment. SAR and QSAR in Environmental Research 23:5-6, pages 553-606.
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Katarzyna R Przybylak & Mark TD Cronin. (2012)
In silico models for drug-induced liver injury – current status. Expert Opinion on Drug Metabolism & Toxicology 8:2, pages 201-217.
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Claire M Ellison, Steven J Enoch & Mark TD Cronin. (2011) A review of the use of in silico methods to predict the chemistry of molecular initiating events related to drug toxicity. Expert Opinion on Drug Metabolism & Toxicology 7:12, pages 1481-1495.
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Articles from other publishers (144)
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Crossref
Crossref
Suman K. Chakravarti & Sai Radha Mani Alla. 2024. QSAR in Safety Evaluation and Risk Assessment. QSAR in Safety Evaluation and Risk Assessment
219
234
.
Suman Chakravarti. (2023) Augmenting Expert Knowledge-Based Toxicity Alerts by Statistically Mined Molecular Fragments. Chemical Research in Toxicology 36:6, pages 848-858.
Crossref
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Emily Golden, Daniel C. Ukaegbu, Peter Ranslow, Robert H. Brown, Thomas Hartung & Alexandra Maertens. (2023) The Good, The Bad, and The Perplexing: Structural Alerts and Read-Across for Predicting Skin Sensitization Using Human Data. Chemical Research in Toxicology 36:5, pages 734-746.
Crossref
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Chihae Yang, James F Rathman, Bruno Bienfait, Matthew Burbank, Ann Detroyer, Steven J. Enoch, James W. Firman, Steve Gutsell, Nicola J. Hewitt, Bryan Hobocienski, Gerry Kenna, Judith C. Madden, Tomasz Magdziarz, Jörg Marusczyk, Aleksandra Mostrag-Szlichtyng, Christopher-Tilman Krueger, Cathy Lester, Catherine Mahoney, Abdulkarim Najjar, Gladys Ouedraogo, Katarzyna R. Przybylak, J. Vinicius Ribeiro & Mark T.D. Cronin. (2023) The role of a molecular informatics platform to support next generation risk assessment. Computational Toxicology 26, pages 100272.
Crossref
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Ranil Clément Tonleu Temgoua, Ignas Kenfack Tonlé & Mohammed Boujtita. (2023) Electrochemistry coupled with mass spectrometry for the prediction of the environmental fate and elucidation of the degradation mechanisms of pesticides: current status and future prospects. Environmental Science: Processes & Impacts 25:3, pages 340-350.
Crossref
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Crossref
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Lijo John, Hridoy Jyoti Mahanta, Y. Soujanya & G. Narahari Sastry. (2023) Assessing machine learning approaches for predicting failures of investigational drug candidates during clinical trials. Computers in Biology and Medicine 153, pages 106494.
Crossref
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Limin Su, Minghui He, Jiao Qu, Binxin Gui, Jinjie Li, Rebecca Kusko, Huixiao Hong & Yuanhui Zhao. 2023. QSAR in Safety Evaluation and Risk Assessment. QSAR in Safety Evaluation and Risk Assessment
427
446
.
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Crossref
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. Chemical Research in Toxicology 35:12, pages 2227-2240.
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Potentiation of antibiotic activity, and efflux pumps inhibition by (2
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)‐1‐(4‐aminophenyl)‐3‐(4‐fluorophenyl)prop‐2‐en‐1‐one
. Fundamental & Clinical Pharmacology 36:6, pages 1066-1082.
Crossref
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Crossref
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Crossref
Crossref
Zhengjun Fang, Xinliang Yu & Qun Zeng. (2022) Random forest algorithm-based accurate prediction of chemical toxicity to Tetrahymena pyriformis. Toxicology 480, pages 153325.
Crossref
Crossref
Ruiqiu Zhang, Huizhu Guo, Yuqing Hua, Xueyan Cui, Yinping Shi & Xiao Li. (2022) Modeling and insights into the structural basis of chemical acute aquatic toxicity. Ecotoxicology and Environmental Safety 242, pages 113940.
Crossref
Crossref
Julia Huchthausen, Luise Henneberger, Sophia Mälzer, Beate NicolChris SparhamBeate I. Escher. (2022)
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. Chemical Research in Toxicology 35:5, pages 867-879.
Crossref
Crossref
Cynthia Pestana, Steven J. Enoch, James W. Firman, Judith C. Madden, Nicoleta Spînu & Mark T.D. Cronin. (2022) A strategy to define applicability domains for read-across. Computational Toxicology 22, pages 100220.
Crossref
Crossref
Junzu Shi, Min Zhao, Kaixuan Li, Yanjia Zhao, Wei Li, Ying Peng & Jiang Zheng. (2022) Metabolic Activation and Cytotoxicity of Fungicide Carbendazim Mediated by CYP1A2. Journal of Agricultural and Food Chemistry 70:13, pages 4092-4101.
Crossref
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Shuo Wang, Xiao Zhang, Xiaotian Xu, Limin Su, Yuan H. Zhao & Christopher J. Martyniuk. (2022) Comparison of modes of toxic action between Rana chensinensis tadpoles and Limnodrilus hoffmeisteri worms based on interspecies correlation, excess toxicity and QSAR for class-based compounds. Aquatic Toxicology 245, pages 106130.
Crossref
Crossref
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Crossref
Crossref
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Crossref
Crossref
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Crossref
Crossref
Péter Ábrányi-Balogh & György Miklós Keserű. 2022. Advances in Chemical Proteomics. Advances in Chemical Proteomics
47
73
.
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Crossref
Crossref
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Crossref
Crossref
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Crossref
Crossref
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Crossref
Crossref
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Crossref
Crossref
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Crossref
Crossref
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Crossref
Crossref
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Crossref
Crossref
Minjun Chen, Kristin Ashby & Yue Wu. 2021. Transporters and Drug‐Metabolizing Enzymes in Drug Toxicity. Transporters and Drug‐Metabolizing Enzymes in Drug Toxicity
11
39
.
C. Yang, M.T.D. Cronin, K.B. Arvidson, B. Bienfait, S.J. Enoch, B. Heldreth, B. Hobocienski, K. Muldoon-Jacobs, Y. Lan, J.C. Madden, T. Magdziarz, J. Marusczyk, A. Mostrag, M. Nelms, D. Neagu, K. Przybylak, J.F. Rathman, J. Park, A-N Richarz, A.M. Richard, J.V. Ribeiro, O. Sacher, C. Schwab, V. Vitcheva, P. Volarath & A.P. Worth. (2021) COSMOS next generation – A public knowledge base leveraging chemical and biological data to support the regulatory assessment of chemicals. Computational Toxicology 19, pages 100175.
Crossref
Crossref
Zi-Yi YangZhi-Jiang Yang, Ai-Ping Lu, Ting-Jun Hou & Dong-Sheng Cao. (2021) Scopy: an integrated negative design python library for desirable HTS/VS database design. Briefings in Bioinformatics 22:3.
Crossref
Crossref
Giang Huong Ta, Ching-Feng Weng & Max K. Leong. (2021) In silico Prediction of Skin Sensitization: Quo vadis?. Frontiers in Pharmacology 12.
Crossref
Crossref
Zhiyuan Wang, Piaopiao Zhao, Xiaoxiao Zhang, Xuan Xu, Weihua Li, Guixia Liu & Yun Tang. (2021) In silico prediction of chemical respiratory toxicity via machine learning. Computational Toxicology 18, pages 100155.
Crossref
Crossref
Sean Hammond, Paul Thomson, Xiaoli Meng & Dean Naisbitt. (2021) In-Vitro Approaches to Predict and Study T-Cell Mediated Hypersensitivity to Drugs. Frontiers in Immunology 12.
Crossref
Crossref
Mengqi Zheng, Hongjun Han, Chunyan Xu, Zhengwen Zhang & Wencheng Ma. (2021) A novel study for joint toxicity of typical aromatic compounds in coal pyrolysis wastewater by Tetrahymena thermophile. Ecotoxicology and Environmental Safety 210, pages 111880.
Crossref
Crossref
Maria SapounidouDavid J. EbbrellMark A. Bonnell, Bruno CamposJames W. Firman, Steve GutsellGeoff HodgesJayne RobertsMark T. D. Cronin. (2021) Development of an Enhanced Mechanistically Driven Mode of Action Classification Scheme for Adverse Effects on Environmental Species. Environmental Science & Technology 55:3, pages 1897-1907.
Crossref
Crossref
William Masinja, Claire Elliott, Sandeep Modi, Steven J. Enoch, Mark T.D. Cronin, Elizabeth F. McInnes & Richard A. Currie. (2021) Comparison of the predictive nature of the Genomic Allergen Rapid Detection (GARD) assay with mammalian assays in determining the skin sensitisation potential of agrochemical active ingredients. Toxicology in Vitro 70, pages 105017.
Crossref
Crossref
Mika Imamura, Sayaka Wanibuchi, Yusuke Yamamoto, Hajime Kojima, Atsushi Ono, Toshihiko Kasahara & Masaharu Fujita. (2020) Improving predictive capacity of the Amino acid Derivative Reactivity Assay test method for skin sensitization potential with an optimal molar concentration of test chemical solution. Journal of Applied Toxicology 41:2, pages 303-329.
Crossref
Crossref
Ranil C.T. Temgoua, Ugo Bussy, Dimitri Alvarez-Dorta, Nicolas Galland, Julie Hémez, Christine Thobie-Gautier, Ignas Kenfack Tonlé & Mohammed Boujtita. (2021) Using electrochemistry coupled to high resolution mass spectrometry for the simulation of the environmental degradation of the recalcitrant fungicide carbendazim. Talanta 221, pages 121448.
Crossref
Crossref
Piers A. Townsend & Matthew N. Grayson. (2020) Reactivity prediction in aza-Michael additions without transition state calculations: the Ames test for mutagenicity. Chemical Communications 56:88, pages 13661-13664.
Crossref
Crossref
Noemí Dorival–García, Fabrizio Galbiati, Ralf Kruell, Roman Kovasy, Simon O. Dunne, Kyle D'Silva & Jonathan Bones. (2020) Identification of additives in polymers from single-use bioprocessing bags by accelerated solvent extraction and ultra-high performance liquid chromatography coupled with high-resolution mass spectrometry. Talanta 219, pages 121198.
Crossref
Crossref
Fernando Almeida-Souza, Verônica Diniz da Silva, Gabriel Xavier Silva, Noemi Nosomi Taniwaki, Daiana de Jesus Hardoim, Camilla Djenne Buarque, Ana Lucia Abreu-Silva & Kátia da Silva Calabrese. (2020) 1,4-Disubstituted-1,2,3-Triazole Compounds Induce Ultrastructural Alterations in Leishmania amazonensis Promastigote: An in Vitro Antileishmanial and in Silico Pharmacokinetic Study. International Journal of Molecular Sciences 21:18, pages 6839.
Crossref
Crossref
Huanhuan Jiang, C.M. Sabbir Ahmed, Zixu Zhao, Jin Y. Chen, Haofei Zhang, Alexa Canchola & Ying-Hsuan Lin. (2020) Role of functional groups in reaction kinetics of dithiothreitol with secondary organic aerosols. Environmental Pollution 263, pages 114402.
Crossref
Crossref
Hristiana Ivanova, Gergana Dimitrova, Chanita Kuseva, Terry W. Schultz & Ovanes G. Mekenyan. (2020) Modeling hazard assessment of chemicals based on adducts formation. I. A basis for inclusion of kinetic factors in simulating skin sensitization. Computational Toxicology 15, pages 100130.
Crossref
Crossref
Mihir S. Date, Devin O’Brien, Danielle J. Botelho, Terry W. Schultz, Daniel C. Liebler, Trevor M. Penning & Daniel T. Salvito. (2020) Clustering a Chemical Inventory for Safety Assessment of Fragrance Ingredients: Identifying Read-Across Analogs to Address Data Gaps. Chemical Research in Toxicology 33:7, pages 1709-1718.
Crossref
Crossref
Judith C. Madden, Steven J. Enoch, Alicia Paini & Mark T.D. Cronin. (2020)
A Review of
In Silico
Tools as Alternatives to Animal Testing: Principles, Resources and Applications
. Alternatives to Laboratory Animals 48:4, pages 146-172.
Crossref
Crossref
Emmanouil D. Tsochatzis, Joao Alberto Lopes, Oliver Kappenstein, Thomas Tietz & Eddo J. Hoekstra. (2020) Quantification of PET cyclic and linear oligomers in teabags by a validated LC-MS method – In silico toxicity assessment and consumer’s exposure. Food Chemistry 317, pages 126427.
Crossref
Crossref
Hongbin Yang, Chaofeng Lou, Weihua Li, Guixia Liu & Yun Tang. (2020) Computational Approaches to Identify Structural Alerts and Their Applications in Environmental Toxicology and Drug Discovery. Chemical Research in Toxicology 33:6, pages 1312-1322.
Crossref
Crossref
W. Baylor Steele, Lauren A. Kristofco, Jone Corrales, Gavin N. Saari, Eric J. Corcoran, Bridgett N. Hill, Margaret G. Mills, Evan Gallagher, Terrance J. Kavanagh, Fjodor Melnikov, Julie B. Zimmerman, Adelina Voutchkova-Kostal, Paul T. Anastas, Jakub Kostal & Bryan W. Brooks. (2019)
Toward Less Hazardous Industrial Compounds: Coupling Quantum Mechanical Computations, Biomarker Responses, and Behavioral Profiles To Identify Bioactivity of S
N
2 Electrophiles in Alternative Vertebrate Models
. Chemical Research in Toxicology 33:2, pages 367-380.
Crossref
Crossref
. (2020) Development of a fragment-based in silico profiler for SN2 thiol reactivity and its application in predicting toxicity of chemicals towards Tetrahymena pyriformis. Computational Toxicology 13, pages 100117.
Crossref
Crossref
Mark T. D. Cronin & Andrea-Nicole Richarz. 2019. Big Data in Predictive Toxicology. Big Data in Predictive Toxicology
359
384
.
Daniela Nedelcheva, Stoyanka Stoeva, Sabcho Dimitrov, Ann Detroyer, Aziz Fadli, Reine Note, Delphine Blanchet & Ovanes Mekenyan. (2019) In silico mechanistically-based profiling module for acute oral toxicity. Computational Toxicology 12, pages 100109.
Crossref
Crossref
Mark D. Nelms, Ryan Lougee, David W. Roberts, Ann Richard & Grace Patlewicz. (2019) Comparing and contrasting the coverage of publicly available structural alerts for protein binding. Computational Toxicology 12, pages 100100.
Crossref
Crossref
Mengqi Zheng, Yuxing Han, Hongjun Han, Chunyan Xu, Zhengwen Zhang & Wencheng Ma. (2019) Synergistic degradation on phenolic compounds of coal pyrolysis wastewater (CPW) by lignite activated coke-active sludge (LAC-AS) process: Insights into succession of microbial community under selective pressure. Bioresource Technology 281, pages 126-134.
Crossref
Crossref
Tao Huang, Di Zhu, Yi Yang, Yu Huang, Sheng N. Zhang, Wei C. Qin, Chao Li & Yuan H. Zhao. (2019) Theoretical consideration on the prediction of in vivo toxicity from in vitro toxicity: Effect of bio-uptake equilibrium, kinetics and mode of action. Chemosphere 221, pages 433-440.
Crossref
Crossref
Cristina Nastasă, Radu Tamaian, Ovidiu Oniga & Brîndușa Tiperciuc. (2019) 5-Arylidene(chromenyl-methylene)-thiazolidinediones: Potential New Agents against Mutant Oncoproteins K-Ras, N-Ras and B-Raf in Colorectal Cancer and Melanoma. Medicina 55:4, pages 85.
Crossref
Crossref
Henrik Carlsson, Stephen Rappaport & Margareta Törnqvist. (2019) Protein Adductomics: Methodologies for Untargeted Screening of Adducts to Serum Albumin and Hemoglobin in Human Blood Samples. High-Throughput 8:1, pages 6.
Crossref
Crossref
Veronica D. da Silva, Bruna M. de Faria, Eduardo Colombo, Lucas Ascari, Gabriella P.A. Freitas, Leonã S. Flores, Yraima Cordeiro, Luciana Romão & Camilla D. Buarque. (2019) Design, synthesis, structural characterization and in vitro evaluation of new 1,4-disubstituted-1,2,3-triazole derivatives against glioblastoma cells. Bioorganic Chemistry 83, pages 87-97.
Crossref
Crossref
Mariia Matveieva, Mark T. D. Cronin & Pavel Polishchuk. (2018) Interpretation of QSAR Models: Mining Structural Patterns Taking into Account Molecular Context. Molecular Informatics 38:3.
Crossref
Crossref
C.L. Mellor, R.L. Marchese Robinson, R. Benigni, D. Ebbrell, S.J. Enoch, J.W. Firman, J.C. Madden, G. Pawar, C. Yang & M.T.D. Cronin. (2019) Molecular fingerprint-derived similarity measures for toxicological read-across: Recommendations for optimal use. Regulatory Toxicology and Pharmacology 101, pages 121-134.
Crossref
Crossref
Shuo Wang, Li C. Yan, Shan S. Zheng, Tian T. Li, Ling Y. Fan, Tao Huang, Chao Li & Yuan H. Zhao. (2019) Toxicity of some prevalent organic chemicals to tadpoles and comparison with toxicity to fish based on mode of toxic action. Ecotoxicology and Environmental Safety 167, pages 138-145.
Crossref
Crossref
Cecile Valsecchi, Francesca Grisoni, Viviana Consonni & Davide Ballabio. (2018) Structural alerts for the identification of bioaccumulative compounds. Integrated Environmental Assessment and Management 15:1, pages 19-28.
Crossref
Crossref
Amanda Degner, Henrik Carlsson, Isabella Karlsson, Johan Eriksson, Suresh S. Pujari, Natalia Y. Tretyakova & Margareta Törnqvist. (2018)
Discovery of Novel
N
-(4-Hydroxybenzyl)valine Hemoglobin Adducts in Human Blood
. Chemical Research in Toxicology 31:12, pages 1305-1314.
Crossref
Crossref
Mengqi Zheng, Yuxing Han, Chunyan Xu, Hongjun Han & Zhengwen Zhang. (2018) Discrimination of typical cyclic compounds and selection of toxicity evaluation bioassays for coal gasification wastewater (CGW) based on toxicity mechanism of actions (MOAs). Science of The Total Environment 644, pages 324-334.
Crossref
Crossref
Di Zhu, Tian T. Li, Shan S. Zheng, Li C. Yan, Yue Wang, Ling Y. Fan, Chao Li & Yuan H. Zhao. (2018) Comparison of modes of action between fish and zebrafish embryo toxicity for baseline, less inert, reactive and specifically-acting compounds. Chemosphere 213, pages 414-422.
Crossref
Crossref
Ahmet Aydın & Gulcin Tugcu. (2018) Toxicological assessment of epinephrine and norepinephrine by analog approach. Food and Chemical Toxicology 118, pages 726-732.
Crossref
Crossref
A. Hartwig. 2002. The MAK‐Collection for Occupational Health and Safety. The MAK‐Collection for Occupational Health and Safety
1034
1074
.
Jin J. Li, Xu J. Zhang, Yi Yang, Tao Huang, Chao Li, Limin Su, Yuan H. Zhao & Mark T.D. Cronin. (2018) Development of thresholds of excess toxicity for environmental species and their application to identification of modes of acute toxic action. Science of The Total Environment 616-617, pages 491-499.
Crossref
Crossref
Hanno C. Erythropel, Julie B. Zimmerman, Tamara M. de Winter, Laurène Petitjean, Fjodor Melnikov, Chun Ho Lam, Amanda W. Lounsbury, Karolina E. Mellor, Nina Z. Janković, Qingshi Tu, Lauren N. Pincus, Mark M. Falinski, Wenbo Shi, Philip Coish, Desirée L. Plata & Paul T. Anastas. (2018) The Green ChemisTREE: 20 years after taking root with the 12 principles. Green Chemistry 20:9, pages 1929-1961.
Crossref
Crossref
Mark T.D. CroninAndrea-Nicole Richarz. (2017)
Relationship Between Adverse Outcome Pathways and Chemistry-Based
In Silico
Models to Predict Toxicity
. Applied In Vitro Toxicology 3:4, pages 286-297.
Crossref
Crossref
Elisabet Berggren, Andrew White, Gladys Ouedraogo, Alicia Paini, Andrea-Nicole Richarz, Frederic Y. Bois, Thomas Exner, Sofia Leite, Leo A. van Grunsven, Andrew Worth & Catherine Mahony. (2017) Ab initio chemical safety assessment: A workflow based on exposure considerations and non-animal methods. Computational Toxicology 4, pages 31-44.
Crossref
Crossref
Maria A. Miteva & Bruno O. Villoutreix. (2017) Computational Biology and Chemistry in MTi: Emphasis on the Prediction of Some ADMET Properties. Molecular Informatics 36:10.
Crossref
Crossref
Henrik Carlsson & Margareta Törnqvist. (2017)
An Adductomic Approach to Identify Electrophiles
In Vivo
. Basic & Clinical Pharmacology & Toxicology 121:S3, pages 44-54.
Crossref
Crossref
Kristie M. SullivanSteven J. EnochJanine EzendamKatherina SewaldErwin L. RoggenStella Cochrane. (2017)
An Adverse Outcome Pathway for Sensitization of the Respiratory Tract by Low-Molecular-Weight Chemicals: Building Evidence to Support the Utility of
In Vitro
and
In Silico
Methods in a Regulatory Context
. Applied In Vitro Toxicology 3:3, pages 213-226.
Crossref
Crossref
Xiao H. Wang, Ling Y. Fan, Shuo Wang, Yue Wang, Li C. Yan, Shan S. Zheng, Christopher J. Martyniuk & Yuan H. Zhao. (2017) Relationship between acute and chronic toxicity for prevalent organic pollutants in Vibrio fischeri based upon chemical mode of action. Journal of Hazardous Materials 338, pages 458-465.
Crossref
Crossref
H. Lessmann, P. Kreis & A. Hartwig. 2002. The MAK‐Collection for Occupational Health and Safety. The MAK‐Collection for Occupational Health and Safety
1226
1267
.
Mark T.D. Cronin, Steven J. Enoch, Claire L. Mellor, Katarzyna R. Przybylak, Andrea-Nicole Richarz & Judith C. Madden. (2017)
In Silico
Prediction of Organ Level Toxicity: Linking Chemistry to Adverse Effects
. Toxicological Research 33:3, pages 173-182.
Crossref
Crossref
Andrija Šmelcerović, Katarina Tomović, Žaklina Šmelcerović, Živomir Petronijević, Gordana Kocić, Tihomir Tomašič, Žiga Jakopin & Marko Anderluh. (2017) Xanthine oxidase inhibitors beyond allopurinol and febuxostat; an overview and selection of potential leads based on in silico calculated physico-chemical properties, predicted pharmacokinetics and toxicity. European Journal of Medicinal Chemistry 135, pages 491-516.
Crossref
Crossref
Hongbin Yang, Jie Li, Zengrui Wu, Weihua Li, Guixia Liu & Yun Tang. (2017) Evaluation of Different Methods for Identification of Structural Alerts Using Chemical Ames Mutagenicity Data Set as a Benchmark. Chemical Research in Toxicology 30:6, pages 1355-1364.
Crossref
Crossref
David J. Ebbrell, Judith C. Madden, Mark T. D. Cronin, Terry W. Schultz & Steven J. Enoch. (2017)
Validation of a Fragment-Based Profiler for Thiol Reactivity for the Prediction of Toxicity: Skin Sensitization and
Tetrahymena pyriformis
. Chemical Research in Toxicology 30:2, pages 604-613.
Crossref
Crossref
Beate I. Escher, Andreas Baumer, Kai Bittermann, Luise Henneberger, Maria König, Christin Kühnert & Nils Klüver. (2017) General baseline toxicity QSAR for nonpolar, polar and ionisable chemicals and their mixtures in the bioluminescence inhibition assay with Aliivibrio fischeri. Environmental Science: Processes & Impacts 19:3, pages 414-428.
Crossref
Crossref
Mark T. D. Cronin. (2017) (Q)SARs to predict environmental toxicities: current status and future needs. Environmental Science: Processes & Impacts 19:3, pages 213-220.
Crossref
Crossref
Ana Kolarević, Gordana Kocić, Denitsa Yancheva & Andrija Šmelcerović. (2016) IN SILICO PHARMACOKINETIC AND TOXICOLOGICAL STUDY OF DNASE INHIBITORS. Acta Medica Medianae, pages 5-13.
Crossref
Crossref
Isidro Cortes-Ciriano. (2016) Bioalerts: a python library for the derivation of structural alerts from bioactivity and toxicity data sets. Journal of Cheminformatics 8:1.
Crossref
Crossref
Terry W. Schultz & Aynur O. Aptula. (2016) Kinetic-Based Reactivity for Michael Acceptors: Structural Activity Relationships and Its Relationship to Excess Acute Fish Toxicity. Bulletin of Environmental Contamination and Toxicology 97:6, pages 752-756.
Crossref
Crossref
Terry W. Schultz, Gergana Dimitrova, Sabcho Dimitrov & Ovanes G. Mekenyan. (2016) The Adverse Outcome Pathway for Skin Sensitisation: Moving Closer to Replacing Animal Testing. Alternatives to Laboratory Animals 44:5, pages 453-460.
Crossref
Crossref
D. Asturiol, S. Casati & A. Worth. (2016) Consensus of classification trees for skin sensitisation hazard prediction. Toxicology in Vitro 36, pages 197-209.
Crossref
Crossref
Jara K. Brenke, Elena S. Salmina, Larissa Ringelstetter, Scarlett Dornauer, Maria Kuzikov, Ina Rothenaigner, Kenji Schorpp, Fabian Giehler, Jay Gopalakrishnan, Arnd Kieser, Sheraz Gul, Igor V. Tetko & Kamyar Hadian. (2016) Identification of Small-Molecule Frequent Hitters of Glutathione S-Transferase–Glutathione Interaction. SLAS Discovery 21:6, pages 596-607.
Crossref
Crossref
Xiao H. Wang, Yang Yu, Ling Fu, Hong W. Tai, Wei C. Qin, Li M. Su & Yuan H. Zhao. (2016) Comparison of Chemical Toxicity to Different Algal Species Based on Interspecies Correlation, Species Sensitivity, and Excess Toxicity. CLEAN - Soil, Air, Water 44:7, pages 803-808.
Crossref
Crossref
David J. Ebbrell, Judith C. Madden, Mark T. D. Cronin, Terry W. Schultz & Steven J. Enoch. (2016)
Development of a Fragment-Based
in Silico
Profiler for Michael Addition Thiol Reactivity
. Chemical Research in Toxicology 29:6, pages 1073-1081.
Crossref
Crossref
J. Gerry Kenna, Mikael Persson, Scott Q. Siler, Ke Yu, Chuchu Hu, Minjun Chen, Joshua Xu, Weida Tong, Yvonne Will & Michael D. Aleo. 2016. Drug Discovery Toxicology. Drug Discovery Toxicology
93
129
.
Claire M. Ellison, Przemyslaw Piechota, Judith C. Madden, Steven J. Enoch & Mark T. D. Cronin. (2016) Adverse Outcome Pathway (AOP) Informed Modeling of Aquatic Toxicology: QSARs, Read-Across, and Interspecies Verification of Modes of Action. Environmental Science & Technology 50:7, pages 3995-4007.
Crossref
Crossref
Jin J. Li, Xu J. Zhang, Xiao H. Wang, Shuo Wang, Yang Yu, Wei C. Qin, Li M. Su & Yuan H. Zhao. (2016) Discrimination of excess toxicity from baseline level for ionizable compounds: Effect of pH. Chemosphere 147, pages 382-388.
Crossref
Crossref
Xiao H. Wang, Yang Yu, Tao Huang, Wei C. Qin, Li M. Su & Yuan H. Zhao. (2016) Comparison of Toxicities to Vibrio fischeri and Fish Based on Discrimination of Excess Toxicity from Baseline Level. PLOS ONE 11:2, pages e0150028.
Crossref
Crossref
Claire L. Mellor, Fabian P. Steinmetz & Mark T. D. Cronin. (2016) Using Molecular Initiating Events to Develop a Structural Alert Based Screening Workflow for Nuclear Receptor Ligands Associated with Hepatic Steatosis. Chemical Research in Toxicology 29:2, pages 203-212.
Crossref
Crossref
Henrik Carlsson, Hitesh V. Motwani, Siv Osterman Golkar & Margareta Törnqvist. (2015) Characterization of a Hemoglobin Adduct from Ethyl Vinyl Ketone Detected in Human Blood Samples. Chemical Research in Toxicology 28:11, pages 2120-2129.
Crossref
Crossref
Mark D. Nelms, Claire L. Mellor, Mark T. D. Cronin, Judith C. Madden & Steven J. Enoch. (2015)
Development of an
in Silico
Profiler for Mitochondrial Toxicity
. Chemical Research in Toxicology 28:10, pages 1891-1902.
Crossref
Crossref
Jennifer M. Smith & Christopher N. Rowley. (2015) Automated computational screening of the thiol reactivity of substituted alkenes. Journal of Computer-Aided Molecular Design 29:8, pages 725-735.
Crossref
Crossref
Clare E. Jacobson, Noelia Martinez-Muñoz & David J. Gorin. (2015) Aerobic Copper-Catalyzed O-Methylation with Methylboronic Acid. The Journal of Organic Chemistry 80:14, pages 7305-7310.
Crossref
Crossref
David Lagorce, Olivier Sperandio, Jonathan B. Baell, Maria A. Miteva & Bruno O. Villoutreix. (2015) FAF-Drugs3: a web server for compound property calculation and chemical library design. Nucleic Acids Research 43:W1, pages W200-W207.
Crossref
Crossref
Jin J. Li, Hong W. Tai, Yang Yu, Yang Wen, Xiao H. Wang & Yuan H. Zhao. (2015) Comparison of toxicity of class-based organic chemicals to algae and fish based on discrimination of excess toxicity from baseline level. Environmental Toxicology and Pharmacology 40:1, pages 292-299.
Crossref
Crossref
Jia He, Jin J. Li, Yang Wen, Hong W. Tai, Yang Yu, Wei C. Qin, Li M. Su & Yuan H. Zhao. (2015) Investigation on modes of toxic action to rats based on aliphatic and aromatic compounds and comparison with fish toxicity based on exposure routes. Chemosphere 128, pages 111-117.
Crossref
Crossref
Yang Wen, Limin Su, Weichao Qin, Yuanhui Zhao, Judith C. Madden, Fabian P. Steinmetz & Mark T. D. Cronin. (2015) Investigation of Critical Body Residues and Modes of Toxic Action Based on Injection and Aquatic Exposure in Fish. Water, Air, & Soil Pollution 226:6.
Crossref
Crossref
M. D. Nelms, G. Ates, J. C. Madden, M. Vinken, M. T. D. Cronin, V. Rogiers & S. J. Enoch. (2014) Proposal of an in silico profiler for categorisation of repeat dose toxicity data of hair dyes. Archives of Toxicology 89:5, pages 733-741.
Crossref
Crossref
Jin J. Li, Xiao H. Wang, Yu Wang, Yang Wen, Wei C. Qin, Li M. Su & Yuan H. Zhao. (2015) Discrimination of excess toxicity from narcotic effect: Influence of species sensitivity and bioconcentration on the classification of modes of action. Chemosphere 120, pages 660-673.
Crossref
Crossref
F. P. Steinmetz, C. L. Mellor, T. Meinl & M. T. D. Cronin. (2015) Screening Chemicals for Receptor‐Mediated Toxicological and Pharmacological Endpoints: Using Public Data to Build Screening Tools within a KNIME Workflow. Molecular Informatics 34:2-3, pages 171-178.
Crossref
Crossref
Kimmo Mäenpää, Matti T. Leppänen, Kaisa Figueiredo, Feven Tigistu-Sahle & Reijo Käkelä. (2014) Sorptive Capacity of Membrane Lipids, Storage Lipids, and Proteins: A Preliminary Study of Partitioning of Organochlorines in Lean Fish from A PCB-Contaminated Freshwater Lake. Archives of Environmental Contamination and Toxicology 68:1, pages 193-203.
Crossref
Crossref
Steven J. Enoch, David W. Roberts, Judith C. Madden & Mark T.D. Cronin. (2014)
Development of an
In Silico
Profiler for Respiratory Sensitisation
. Alternatives to Laboratory Animals 42:6, pages 367-375.
Crossref
Crossref
C. Stiefel & W. Schwack. (2014) Reactivity of cosmetic UV filters towards skin proteins: Model studies with Boc-lysine, Boc-Gly-Phe-Gly-Lys-OH, BSA and gelatin. International Journal of Cosmetic Science 36:6, pages 561-570.
Crossref
Crossref
Jennilee M.A. Gavina, Chunhe Yao & Yong-Lai Feng. (2014) Recent developments in DNA adduct analysis by mass spectrometry: A tool for exposure biomonitoring and identification of hazard for environmental pollutants. Talanta 130, pages 475-494.
Crossref
Crossref
Judith C. Madden, Vera Rogiers & Mathieu Vinken. (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 369:1656, pages 20130584.
Crossref
Crossref
Om Prakash, Ateeque Ahmad, Vinay Kumar Tripathi, Sudeep Tandon, Aditya Bhusan Pant & Feroz Khan. (2014) In Silico Assay Development for Screening of Tetracyclic Triterpenoids as Anticancer Agents against Human Breast Cancer Cell Line MCF7. PLoS ONE 9:11, pages e111049.
Crossref
Crossref
Jia He, Ling Fu, Yu Wang, Jin J. Li, Xiao H. Wang, Li M. Su, Lian X. Sheng & Yuan H. Zhao. (2014) Investigation on baseline toxicity to rats based on aliphatic compounds and comparison with toxicity to fish: Effect of exposure routes on toxicity. Regulatory Toxicology and Pharmacology 70:1, pages 98-106.
Crossref
Crossref
Li M. Su, Xian Liu, Yu Wang, Jin J. Li, Xiao H. Wang, Lian X. Sheng & Yuan H. Zhao. (2014) The discrimination of excess toxicity from baseline effect: Effect of bioconcentration. Science of The Total Environment 484, pages 137-145.
Crossref
Crossref
Fabian P. Steinmetz, Steven J. Enoch, Judith C. Madden, Mark D. Nelms, Neus Rodriguez-Sanchez, Phil H. Rowe, Yang Wen & Mark T.D. Cronin. (2014) Methods for assigning confidence to toxicity data with multiple values — Identifying experimental outliers. Science of The Total Environment 482-483, pages 358-365.
Crossref
Crossref
Grace Patlewicz, Nicholas Ball, Ewan D. Booth, Etje Hulzebos, Elton Zvinavashe & Christa Hennes. (2013) Use of category approaches, read-across and (Q)SAR: General considerations. Regulatory Toxicology and Pharmacology 67:1, pages 1-12.
Crossref
Crossref
Mark Cronin, Judith Madden, Steven Enoch & David RobertsS J Enoch, K. R. Przybylak & M. T. D. Cronin. 2013. Chemical Toxicity Prediction. Chemical Toxicity Prediction
127
155
.
Mark Cronin, Judith Madden, Steven Enoch & David RobertsJ. C. Madden. 2013. Chemical Toxicity Prediction. Chemical Toxicity Prediction
98
126
.
Mark Cronin, Judith Madden, Steven Enoch & David RobertsJ. C. Madden. 2013. Chemical Toxicity Prediction. Chemical Toxicity Prediction
72
97
.
Mark Cronin, Judith Madden, Steven Enoch & David RobertsK R Przybylak & T. W. Schultz. 2013. Chemical Toxicity Prediction. Chemical Toxicity Prediction
44
71
.
Mark Cronin, Judith Madden, Steven Enoch & David RobertsS J Enoch & D. W. Roberts. 2013. Chemical Toxicity Prediction. Chemical Toxicity Prediction
30
43
.
Mark Cronin, Judith Madden, Steven Enoch & David RobertsM. T. D. Cronin. 2013. Chemical Toxicity Prediction. Chemical Toxicity Prediction
1
29
.
Maria José Farré, Sophie Day, Peta A. Neale, Daniel Stalter, Janet Y.M. Tang & Beate I. Escher. (2013) Bioanalytical and chemical assessment of the disinfection by-product formation potential: Role of organic matter. Water Research 47:14, pages 5409-5421.
Crossref
Crossref
Xujia Zhang, Weichao Qin, Jia He, Yang Wen, Limin Su, Lianxi Sheng & Yuanhui Zhao. (2013) Discrimination of excess toxicity from narcotic effect: Comparison of toxicity of class-based organic chemicals to Daphnia magna and Tetrahymena pyriformis. Chemosphere 93:2, pages 397-407.
Crossref
Crossref
Monika Nendza, Silke Gabbert, Ralph Kühne, Anna Lombardo, Alessandra Roncaglioni, Emilio Benfenati, Romualdo Benigni, Cecilia Bossa, Sebastian Strempel, Martin Scheringer, Alberto Fernández, Robert Rallo, Francesc Giralt, Sabcho Dimitrov, Ovanes Mekenyan, Frank Bringezu & Gerrit Schüürmann. (2013) A comparative survey of chemistry-driven in silico methods to identify hazardous substances under REACH. Regulatory Toxicology and Pharmacology 66:3, pages 301-314.
Crossref
Crossref
Holger Kubas, Udo Meyer, Bjoern Krueger, Mirko Hechenberger, Maksims Vanejevs, Ronalds Zemribo, Valerjans Kauss, Raisa Ambartsumova, Ilya Pyatkin, Alexey I. Polosukhin & Ulrich Abel. (2013) Discovery, synthesis, and structure–activity relationships of 2-aminoquinazoline derivatives as a novel class of metabotropic glutamate receptor 5 negative allosteric modulators. Bioorganic & Medicinal Chemistry Letters 23:16, pages 4493-4500.
Crossref
Crossref
S. J. Enoch & D. W. Roberts. (2013) Predicting Skin Sensitization Potency for Michael Acceptors in the LLNA Using Quantum Mechanics Calculations. Chemical Research in Toxicology 26:5, pages 767-774.
Crossref
Crossref
Steve Gutsell & Paul Russell. (2013) The role of chemistry in developing understanding of adverse outcome pathways and their application in risk assessment. Toxicology Research 2:5, pages 299.
Crossref
Crossref
Dominic P. Williams, Rebecca Shipley, Marianne J. Ellis, Steve Webb, John Ward, Iain Gardner & Stuart Creton. (2013) Novel in vitro and mathematical models for the prediction of chemical toxicity. Toxicol. Res. 2:1, pages 40-59.
Crossref
Crossref
S. J. Enoch, M. J. Seed, D. W. Roberts, M. T. D. Cronin, S. J. Stocks & R. M. Agius. (2012) Development of Mechanism-Based Structural Alerts for Respiratory Sensitization Hazard Identification. Chemical Research in Toxicology 25:11, pages 2490-2498.
Crossref
Crossref
Peta A. Neale, Alice Antony, Michael E. Bartkow, Maria José Farré, Anna Heitz, Ina Kristiana, Janet Y. M. Tang & Beate I. Escher. (2012) Bioanalytical Assessment of the Formation of Disinfection Byproducts in a Drinking Water Treatment Plant. Environmental Science & Technology 46:18, pages 10317-10325.
Crossref
Crossref
Iurii Sushko, Elena Salmina, Vladimir A. Potemkin, Gennadiy Poda & Igor V. Tetko. (2012) ToxAlerts: A Web Server of Structural Alerts for Toxic Chemicals and Compounds with Potential Adverse Reactions. Journal of Chemical Information and Modeling 52:8, pages 2310-2316.
Crossref
Crossref
D. Roberts, S.J. Enoch, M. Seed, J. Stocks, R. Agius & M.T.D. Cronin. (2012) Category formation for respiratory sensitisation. Toxicology Letters 211, pages S6.
Crossref
Crossref
S.J. Enoch & M.T.D. Cronin. (2012) Development of new structural alerts suitable for chemical category formation for assigning covalent and non-covalent mechanisms relevant to DNA binding. Mutation Research/Genetic Toxicology and Environmental Mutagenesis 743:1-2, pages 10-19.
Crossref
Crossref
Olivier Taboureau, Jonathan B. Baell, Juan Fernández-Recio & Bruno O. Villoutreix. (2012) Established and Emerging Trends in Computational Drug Discovery in the Structural Genomics Era. Chemistry & Biology 19:1, pages 29-41.
Crossref
Crossref
S J Enoch, K. R. Przybylak & M. T. D. Cronin. 2011. Kinase Drug Discovery. Kinase Drug Discovery
127
155
.
J. C. Madden. 2011. Kinase Drug Discovery. Kinase Drug Discovery
98
126
.
J. C. Madden. 2011. Kinase Drug Discovery. Kinase Drug Discovery
72
97
.
K R Przybylak & T. W. Schultz. 2011. Kinase Drug Discovery. Kinase Drug Discovery
44
71
.
S J Enoch & D. W. Roberts. 2011. Kinase Drug Discovery. Kinase Drug Discovery
30
43
.