A. Aptula

发表

Quantitative structure–activity relationships (QSARs) in toxicology: a historical perspective

John D. Walker, M. Cronin, T. Schultz, 2003 .

Chemistry-toxicity relationships for the effects of di- and trihydroxybenzenes to Tetrahymena pyriformis.

D. Roberts, M. Cronin, T. Schultz, 2005, Chemical research in toxicology.

Verification of the structural alerts for Michael acceptors.

T. Schultz, A. Aptula, J. Yarbrough, 2007, Chemical research in toxicology.

Chemical mechanisms for skin sensitization by aromatic compounds with hydroxy and amino groups.

David W Roberts, Steven J Enoch, S. Enoch, 2009, Chemical research in toxicology.

Comparative assessment of methods to develop QSARs for the prediction of the toxicity of phenols to Tetrahymena pyriformis.

Mark T D Cronin, Tatiana I Netzeva, M. Cronin, 2002, Chemosphere.

Alternative (non-animal) methods for cosmetics testing: current status and future prospects—2010

Valérie Zuang, George Loizou, Andrew Worth, 2011, Archives of Toxicology.

Prediction of hERG K+ blocking potency: Application of structural knowledge

M T D Cronin, A O Aptula, M. Cronin, 2004, SAR and QSAR in environmental research.

Determinants of skin sensitisation potential

David W Roberts, D. Roberts, A. Aptula, 2008, Journal of applied toxicology : JAT.

Non-enzymatic glutathione reactivity and in vitro toxicity: a non-animal approach to skin sensitization.

Grace Patlewicz, David W Roberts, T W Schultz, 2006, Toxicology in vitro : an international journal published in association with BIBRA.

Estrogenicity of alkylphenolic compounds: A 3‐D structure—activity evaluation of gene activation

J. Sumpter, O. Mekenyan, E. Routledge, 2000 .

Kinetic-Based Reactivity for Michael Acceptors: Structural Activity Relationships and Its Relationship to Excess Acute Fish Toxicity

T. Schultz, A. Aptula, 2016, Bulletin of Environmental Contamination and Toxicology.

Correction to Identification of the Structural Requirements for Mutagencity, by Incorporating Molecular Flexibility and Metabolic Activation of Chemicals. II. General Ames Mutagenicity Model

Ovanes Mekenyan, Stefan Kotov, Todor Pavlov, 2007 .

The better predictive model: High q2 for the training set or low root mean square error of prediction for the test set?

Mark T. D. Cronin, Nina Jeliazkova, Terry W Schultz, 2005 .

Chemistry-based risk assessment for skin sensitization: quantitative mechanistic modeling for the S(N)Ar domain.

A O Aptula, D W Roberts, G. Patlewicz, 2011, Chemical research in toxicology.

Haptens, prohaptens and prehaptens, or electrophiles and proelectrophiles

D. Roberts, A. Aptula, C. Pease, 2007, Contact dermatitis.

A hypothetical skin sensitisation next generation risk assessment for coumarin in cosmetic products.

A. Aptula, M. Baltazar, J. Reynolds, 2021, Regulatory toxicology and pharmacology : RTP.

Does the extreme skin sensitization potency of benzoquinone result from special chemistry?

D. Roberts, A. Aptula, 2009, Contact dermatitis.

Categorical modeling of the flow pattern of liquid organic compounds between blade electrodes using semiempirical and ab initio quantum chemical descriptors

G. Schüürmann, R. Kühne, Kohei Yoshida, 2004 .

Structure–activity relationships for abiotic thiol reactivity and aquatic toxicity of halo-substituted carbonyl compounds

T W Schultz, A O Aptula, D W Roberts, 2007, SAR and QSAR in environmental research.

Stepwise discrimination between four modes of toxic action of phenols in the Tetrahymena pyriformis assay.

Ralph Kühne, Ralf-Uwe Ebert, Gerrit Schüürmann, 2003, Chemical research in toxicology.

Structure-based classification of antibacterial activity.

Gerrit Schüürmann, Konstantinos Voutzoulidis, J. Dearden, 2002, Journal of chemical information and computer sciences.

Refinement of the Dermal Sensitisation Threshold (DST) approach using a larger dataset and incorporating mechanistic chemistry domains.

A O Aptula, R J Safford, A. Aptula, 2011, Regulatory toxicology and pharmacology : RTP.

Mechanistic applicability domain classification of a local lymph node assay dataset for skin sensitization.

Petra S Kern, Grace Patlewicz, David W Roberts, 2007, Chemical research in toxicology.

Structure-Activity Relationships for the Toxicity of Substituted Poly-hydroxylated Benzenes to Tetrahymena pyriformis: Influence of Free Radical Formation

Mark T. D. Cronin, Gerrit Schüürmann, Tatiana I. Netzeva, 2003 .

A practical guidance for Cramer class determination.

Sneha Bhatia, Anne Marie Api, David W Roberts, 2015, Regulatory toxicology and pharmacology : RTP.

Guiding principles for the implementation of non-animal safety assessment approaches for cosmetics: skin sensitisation.

Detlef Keller, Andreas Schepky, Nathalie Alépée, 2012, Regulatory toxicology and pharmacology : RTP.

Modeling Discrimination between Antibacterial and Non‐Antibacterial Activity based on 3D Molecular Descriptors

Mark T. D. Cronin, Ralph Kühne, Ralf-Uwe Ebert, 2003 .

Structure-Based Classification of Antibacterial Activity

Mark T. D. Cronin, Andrew P. Worth, T. Wayne Schultz, 2002, J. Chem. Inf. Comput. Sci..

An evaluation of selected global (Q)SARs/expert systems for the prediction of skin sensitisation potential

G Patlewicz, I Kimber, A O Aptula, 2007, SAR and QSAR in environmental research.

Electrophilic reactivity and skin sensitization potency of SNAr electrophiles.

A O Aptula, D W Roberts, D. Roberts, 2014, Chemical research in toxicology.

Reactivity profiling: covalent modification of single nucleophile peptides for skin sensitization risk assessment.

Maja Aleksic, Aynur Aptula, Michael Davies, 2009, Toxicological sciences : an official journal of the Society of Toxicology.

Chemical reactivity indices and mechanism‐based read‐across for non‐animal based assessment of skin sensitisation potential

Grace Patlewicz, Camilla Pease, G. Patlewicz, 2008, Journal of applied toxicology : JAT.

In silico toxicology protocols.

Tudor I. Oprea, Naomi L Kruhlak, Lidiya Stavitskaya, 2018, Regulatory toxicology and pharmacology : RTP.

Workshop: use of "read-across" for chemical safety assessment under REACH.

Bruno Hubesch, Karen Blackburn, Grace Patlewicz, 2013, Regulatory toxicology and pharmacology : RTP.

Read‐across to rank skin sensitization potential: subcategories for the Michael acceptor domain

T. Schultz, A. Aptula, Terry Wayne Schultz, 2009, Contact dermatitis.

Identification of the structural requirements for mutagencitiy, by incorporating molecular flexibility and metabolic activation of chemicals. II. General Ames mutagenicity model.

R Serafimova, A Aptula, O Mekenyan, 2007, Chemical research in toxicology.

Assuring Consumer Safety without Animal Testing: A Feasibility Case Study for Skin Sensitisation

Cameron Mackay, Guy Warner, Gavin Maxwell, 2008, Alternatives to laboratory animals : ATLA.

TIMES-SS--a promising tool for the assessment of skin sensitization hazard. A characterization with respect to the OECD validation principles for (Q)SARs and an external evaluation for predictivity.

Petra S Kern, Sabcho D Dimitrov, Grace Patlewicz, 2007, Regulatory toxicology and pharmacology : RTP.

Mechanistic applicability domains for nonanimal-based prediction of toxicological end points: general principles and application to reactive toxicity.

David W Roberts, D. Roberts, A. Aptula, 2006, Chemical research in toxicology.

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.

Grace Patlewicz, David W Roberts, G. Patlewicz, 2007, Chemical research in toxicology.

A Minireview of Available Skin Sensitization (Q)SARs/Expert Systems

David W. Roberts, Eugenio Uriarte, Grace Patlewicz, 2008 .

Local Lymph Node Data for the Evaluation of Skin Sensitization Alternatives: A Second Compilation

Aynur Aptula, Ian Kimber, David A. Basketter, 2010, Dermatitis : contact, atopic, occupational, drug.

Skin sensitization: reaction mechanistic applicability domains for structure-activity relationships.

Grace Patlewicz, David W Roberts, G. Patlewicz, 2005, Chemical research in toxicology.

Mechanistic applicability domains for non-animal based prediction of toxicological endpoints. QSAR analysis of the schiff base applicability domain for skin sensitization.

Grace Patlewicz, David W Roberts, G. Patlewicz, 2006, Chemical research in toxicology.

Structure-toxicity relationships for aliphatic chemicals evaluated with Tetrahymena pyriformis.

Mark T D Cronin, Tatiana I Netzeva, M. Cronin, 2002, Chemical research in toxicology.

Reactivity-based toxicity modelling of five-membered heterocyclic compounds: Application to Tetrahymena pyriformis

T.W. Schultz, A. Aptula, C.L. Sparfkin, 2010, SAR and QSAR in environmental research.

Experimental reactivity parameters for toxicity modeling: application to the acute aquatic toxicity of SN2 electrophiles to Tetrahymena pyriformis.

David W Roberts, D. Roberts, A. Aptula, 2010, Chemical research in toxicology.

Neural and neuro-fuzzy models of toxic action of phenols

Giuseppina Gini, C.-D.N. Neagu, A. O. Aptula, 2002, Proceedings First International IEEE Symposium Intelligent Systems.

Multivariate Discrimination between Modes of Toxic Action of Phenols

Mark T. D. Cronin, Ralph Kühne, Gerrit Schüürmann, 2002 .

Does the extreme skin sensitization potency of benzoquinone result from special chemistry?

A. Aptula, D. Roberts, 2009, Contact dermatitis.

Chemical applicability domain of the Local Lymph Node Assay (LLNA) for skin sensitisation potency. Part 2. The biological variability of the murine Local Lymph Node Assay (LLNA) for skin sensitisation.

Anne Marie Api, David W Roberts, A. M. Api, 2016, Regulatory toxicology and pharmacology : RTP.

Read‐across to rank skin sensitization potential: subcategories for the Michael acceptor domain

A. Aptula, K. Rogers, T. Schultz, 2009, Contact dermatitis.

Partial Least Squares Modelling of the Acute Toxicity of Aliphatic Compounds to Tetrahymena pyriformis

M T D Cronin, T W Schultz, T I Netzeva, 2003, SAR and QSAR in environmental research.

Allergic contact dermatitis caused by a skin‐lightening agent, 5,5′‐dipropylbiphenyl‐2,2′‐diol. A comment

A. Aptula, D. Roberts, 2012, Contact dermatitis.

TIMES-SS--a mechanistic evaluation of an external validation study using reaction chemistry principles.

Petra S Kern, Sabcho D Dimitrov, Grace Patlewicz, 2007, Chemical research in toxicology.