Whether The Validation Of The Predictive Potential Of Toxicity Models Is Solved Task?
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[1] Kunal Roy,et al. The rm2 metrics and regression through origin approach: reliable and useful validation tools for predictive QSAR models (Commentary on 'Is regression through origin useful in external validation of QSAR models?'). , 2014, European journal of pharmaceutical sciences : official journal of the European Federation for Pharmaceutical Sciences.
[2] Alejandro Speck-Planche,et al. Multitasking models for quantitative structure–biological effect relationships: current status and future perspectives to speed up drug discovery , 2015, Expert opinion on drug discovery.
[3] Aliuska Morales Helguera,et al. Quantitative structure-activity relationship modelling of the carcinogenic risk of nitroso compounds using regression analysis and the TOPS-MODE approach , 2010, SAR and QSAR in environmental research.
[4] Adriano D Andricopulo,et al. ADMET modeling approaches in drug discovery. , 2019, Drug discovery today.
[5] Jerzy Leszczynski,et al. Novel application of the CORAL software to model cytotoxicity of metal oxide nanoparticles to bacteria Escherichia coli. , 2012, Chemosphere.
[6] Nina Nikolova-Jeliazkova,et al. QSAR Applicability Domain Estimation by Projection of the Training Set in Descriptor Space: A Review , 2005, Alternatives to laboratory animals : ATLA.
[7] Jerzy Leszczynski,et al. CORAL: Models of toxicity of binary mixtures , 2012 .
[8] Andrey A Toropov,et al. The index of ideality of correlation: A criterion of predictability of QSAR models for skin permeability? , 2017, The Science of the total environment.
[9] Shadi Shayanfar,et al. Is regression through origin useful in external validation of QSAR models? , 2014, European journal of pharmaceutical sciences : official journal of the European Federation for Pharmaceutical Sciences.
[10] J. Dearden,et al. In silico Prediction of Aqueous Solubility: a Comparative Study of Local and Global Predictive Models , 2015, Molecular informatics.
[12] Andrew Worth,et al. Applying quantitative structure-activity relationship approaches to nanotoxicology: current status and future potential. , 2013, Toxicology.
[13] S. Hawthorne,et al. Improving predictability of sediment-porewater partitioning models using trends observed with PCB-contaminated field sediments. , 2011, Environmental science & technology.
[14] M. Bouachrine,et al. Furanone derivatives as new inhibitors of CDC7 kinase: development of structure activity relationship model using 3D QSAR, molecular docking, and in silico ADMET , 2018, Structural Chemistry.
[15] D. Campbell. Are we doing too many animal biodisposition investigations before Phase I studies in man? , 1994, European Journal of Drug Metabolism and Pharmacokinetics.
[16] Joanna Jaworska,et al. Improving Opportunities for Regulatory Acceptance of QSARs: The Importance of Model Domain, Uncertainty, Validity and Predictability , 2003 .
[17] A. Saha,et al. Structural exploration for the refinement of anticancer matrix metalloproteinase-2 inhibitor designing approaches through robust validated multi-QSARs , 2018 .
[18] S. Gayen,et al. First molecular modeling report on novel arylpyrimidine kynurenine monooxygenase inhibitors through multi-QSAR analysis against Huntington's disease: A proposal to chemists! , 2016, Bioorganic & medicinal chemistry letters.
[19] I. Raška,et al. The study of the index of ideality of correlation as a new criterion of predictive potential of QSPR/QSAR-models. , 2019, The Science of the total environment.
[20] Andrea Torsello,et al. Making use of available and emerging data to predict the hazards of engineered nanomaterials by means of in silico tools: A critical review , 2019, NanoImpact.
[21] Alejandro Speck-Planche,et al. Advanced In Silico Approaches for Drug Discovery: Mining Information from Multiple Biological and Chemical Data Through mtk- QSBER and pt-QSPR Strategies. , 2017, Current medicinal chemistry.
[22] Eduardo A. Castro,et al. New Molecular Descriptors based upon the Euler Equations for Chemical Graphs , 2006, Journal of Mathematical Chemistry.
[23] Ruifeng Liu,et al. vNN Web Server for ADMET Predictions , 2017, Front. Pharmacol..
[24] Andrey A Toropov,et al. The Utilization of the Monte Carlo Technique for Rational Drug Discovery. , 2016, Combinatorial chemistry & high throughput screening.
[25] H. Wiener. Correlation of Heats of Isomerization, and Differences in Heats of Vaporization of Isomers, Among the Paraffin Hydrocarbons , 1947 .
[26] H. Wiener. Structural determination of paraffin boiling points. , 1947, Journal of the American Chemical Society.
[27] M. Natália D. S. Cordeiro,et al. Probing the toxicity of nanoparticles: a unified in silico machine learning model based on perturbation theory , 2017, Nanotoxicology.
[28] S. Gayen,et al. Good and bad molecular fingerprints for human rhinovirus 3C protease inhibition: identification, validation, and application in designing of new inhibitors through Monte Carlo-based QSAR study , 2020, Journal of biomolecular structure & dynamics.
[29] E. Benfenati,et al. Nano-QSAR: Model of mutagenicity of fullerene as a mathematical function of different conditions. , 2016, Ecotoxicology and environmental safety.
[30] David A. Winkler,et al. Beware of R2: Simple, Unambiguous Assessment of the Prediction Accuracy of QSAR and QSPR Models , 2015, J. Chem. Inf. Model..
[31] A. Toropova,et al. QSPR and nano-QSPR: What is the difference? , 2019, Journal of Molecular Structure.
[32] Andrey A Toropov,et al. Use of the index of ideality of correlation to improve predictive potential for biochemical endpoints , 2019, Toxicology mechanisms and methods.
[33] Seung Joo Cho,et al. In silico binding free energy predictability with π-π interaction energy-augmented scoring function: benzimidazole Raf inhibitors as a case study. , 2012, Bioorganic & medicinal chemistry letters.
[34] S. Joshi,et al. Design, synthesis, molecular modeling, and ADMET studies of some pyrazoline derivatives as shikimate kinase inhibitors , 2018, Medicinal Chemistry Research.
[35] M. Natália D. S. Cordeiro,et al. De novo computational design of compounds virtually displaying potent antibacterial activity and desirable in vitro ADMET profiles , 2017, Medicinal Chemistry Research.
[36] Feroz Khan,et al. Virtual screening, Docking, ADMET and System Pharmacology studies on Garcinia caged Xanthone derivatives for Anticancer activity , 2018, Scientific Reports.
[37] H. Wiener. Relation of the physical properties of the isomeric alkanes to molecular structure; surface, tension, specific dispersion, and critical solution temperature in aniline. , 1948, The Journal of physical and colloid chemistry.
[38] H. Sharghi,et al. Highly correlating distance-connectivity-based topological indices. 4: Stepwise factor selection-based PCR models for QSPR study of 14 properties of monoalkenes , 2007 .
[39] G. Trossini,et al. Convergent QSAR studies on a series of NK3 receptor antagonists for schizophrenia treatment , 2016, Journal of enzyme inhibition and medicinal chemistry.
[40] T. Backhaus,et al. Predictability of the mixture toxicity of 12 similarly acting congeneric inhibitors of photosystem II in marine periphyton and epipsammon communities. , 2004, Aquatic toxicology.
[41] L. F. Chasseaud. Accelerating ADME studies , 1995, Human & experimental toxicology.
[43] David A Winkler,et al. Neural networks as robust tools in drug lead discovery and development , 2004, Molecular biotechnology.
[44] Andrey A Toropov,et al. CORAL software: prediction of carcinogenicity of drugs by means of the Monte Carlo method. , 2014, European journal of pharmaceutical sciences : official journal of the European Federation for Pharmaceutical Sciences.
[45] Bingren Xiang,et al. PVLOO-Based Training Set Selection Improves the External Predictability of QSAR/QSPR Models , 2017, J. Chem. Inf. Model..
[46] A. Toropova,et al. The Correlation Contradictions Index (CCI): Building up reliable models of mutagenic potential of silver nanoparticles under different conditions using quasi-SMILES. , 2019, The Science of the total environment.
[47] Robert Rallo,et al. Use of Quasi-SMILES and Monte Carlo Optimization to Develop Quantitative Feature Property/Activity Relationships (QFPR/QFAR) for Nanomaterials. , 2015, Current topics in medicinal chemistry.
[48] Andrey A. Toropov,et al. CORAL: QSAR models for carcinogenicity of organic compounds for male and female rats , 2018, Comput. Biol. Chem..
[49] Aleksandar M. Veselinovic,et al. Development and design of novel cardiovascular therapeutics based on Rho kinase inhibition - In silico approach , 2019, Comput. Biol. Chem..
[50] H. Sharghi,et al. Highly correlating distance-connectivity-based topological indices. 2: Prediction of 15 properties of a large set of alkanes using a stepwise factor selection-based PCR analysis , 2004 .
[51] A. Kumar,et al. Design and development of novel focal adhesion kinase (FAK) inhibitors using Monte Carlo method with index of ideality of correlation to validate QSAR , 2019, SAR and QSAR in environmental research.
[52] M. Gobbi,et al. Monte Carlo method for predicting of cardiac toxicity: hERG blocker compounds. , 2016, Toxicology letters.
[53] Andrey A Toropov,et al. The index of ideality of correlation: A criterion of predictive potential of QSPR/QSAR models? , 2017, Mutation research.
[54] Haruo Hosoya,et al. Topological Index as a Sorting Device for Coding Chemical Structures. , 1972 .
[55] Quantitative structure–retention relationship study of analgesic drugs by application of combined data splitting-feature selection strategy and genetic algorithm-partial least square , 2012, Journal of the Iranian Chemical Society.
[56] Andrey A. Toropov,et al. Searching therapeutic agents for treatment of Alzheimer disease using the Monte Carlo method , 2015, Comput. Biol. Medicine.
[57] Aleksandar M. Veselinovic,et al. The anesthetic action of some polyhalogenated ethers - Monte Carlo method based QSAR study , 2018, Comput. Biol. Chem..
[58] N. Trinajstic,et al. On use of the variable Zagreb vM2 index in QSPR: boiling points of benzenoid hydrocarbons. , 2004, Molecules.
[59] J. Sindhu,et al. QSAR Models for Nitrogen Containing Monophosphonate and Bisphosphonate Derivatives as Human Farnesyl Pyrophosphate Synthase Inhibitors Based on Monte Carlo Method , 2018, Drug Research.
[60] A. Toropova,et al. QSAR as a random event: criteria of predictive potential for a chance model , 2019, Structural Chemistry.
[61] Maykel Pérez González,et al. A new search algorithm for QSPR/QSAR theories: Normal boiling points of some organic molecules , 2005 .
[62] A. Toropova,et al. Combinations of graph invariants and attributes of simplified molecular input-line entry system (SMILES) to build up models for sweetness. , 2019, Food research international.
[63] Yan Li,et al. Profiling the interaction mechanism of indole-based derivatives targeting the HIV-1 gp120 receptor , 2015 .
[65] Gergana Dimitrova,et al. A Stepwise Approach for Defining the Applicability Domain of SAR and QSAR Models , 2005, J. Chem. Inf. Model..
[66] Andreas Verras,et al. Informing the Selection of Screening Hit Series with in Silico Absorption, Distribution, Metabolism, Excretion, and Toxicity Profiles. , 2017, Journal of medicinal chemistry.
[67] J. Grace,et al. Predictability of physicochemical properties of polychlorinated dibenzo-p-dioxins (PCDDs) based on single-molecular descriptor models. , 2016, Environmental pollution.
[68] Bahram Hemmateenejad,et al. Quantitative structure-retention relationship for the Kovats retention indices of a large set of terpenes: a combined data splitting-feature selection strategy. , 2007, Analytica chimica acta.
[69] Alexander Golbraikh,et al. Does Rational Selection of Training and Test Sets Improve the Outcome of QSAR Modeling? , 2012, J. Chem. Inf. Model..
[70] Oleg A Raevsky,et al. Physicochemical descriptors in property-based drug design. , 2004, Mini reviews in medicinal chemistry.
[71] L. Lin,et al. A concordance correlation coefficient to evaluate reproducibility. , 1989, Biometrics.
[72] Feng Luan,et al. In silico assessment of the acute toxicity of chemicals: recent advances and new model for multitasking prediction of toxic effect. , 2015, Mini reviews in medicinal chemistry.
[73] V. Rastija,et al. Effect of information leakage and method of splitting (rational and random) on external predictive ability and behavior of different statistical parameters of QSAR model , 2014, Medicinal Chemistry Research.
[74] D. Sokolović,et al. QSAR study of 2,4-dihydro-3H-1,2,4-triazol-3-ones derivatives as angiotensin II AT1 receptor antagonists based on the Monte Carlo method , 2018, Structural Chemistry.
[75] Luciana Scotti,et al. CADD Studies Applied to Secondary Metabolites in the Anticancer Drug Research , 2018 .
[76] Andrey A. Toropov,et al. Application of the Monte Carlo method for building up models for octanol-water partition coefficient of platinum complexes , 2018, Chemical Physics Letters.
[77] I. Gutman,et al. Comparison of QSPR Models Based on Hydrogen-Filled Graphs and on Graphs of Atomic Orbitals , 2005 .
[78] Andrey A. Toropov,et al. Use of the index of ideality of correlation to improve models of eco-toxicity , 2018, Environmental Science and Pollution Research.
[79] Jerzy Leszczynski,et al. CORAL: QSPR model of water solubility based on local and global SMILES attributes. , 2013, Chemosphere.
[80] Mariya A Toropova. Drug Metabolism as an Object of Computational Analysis by the Monte Carlo Method. , 2017, Current drug metabolism.
[81] E. Benfenati,et al. SAR for gastro-intestinal absorption and blood-brain barrier permeation of pesticides. , 2018, Chemico-biological interactions.
[82] Subhash C. Basak,et al. Quantitative Structure-Property Relationships (QSPRs) for the Estimation of Vapor Pressure: A Hierarchical Approach Using Mathematical Structural Descriptors , 2001, J. Chem. Inf. Comput. Sci..
[83] A P Toropova,et al. QSPR modeling of octanol/water partition coefficient for vitamins by optimal descriptors calculated with SMILES. , 2008, European journal of medicinal chemistry.
[84] Horvath Dragos,et al. Predicting the predictability: a unified approach to the applicability domain problem of QSAR models. , 2009, Journal of chemical information and modeling.
[85] J. Collins,et al. A Regulatory and Industrial Perspective of the Use of Carbon-14 and Tritium Isotopes in Human ADME Studies , 1994, Pharmaceutical Research.
[86] Mariya A Toropova,et al. CORAL Software: Analysis of Impacts of Pharmaceutical Agents Upon Metabolism via the Optimal Descriptors. , 2017, Current drug metabolism.
[87] M. Bouachrine,et al. Investigation of indirubin derivatives: a combination of 3D-QSAR, molecular docking, and ADMET towards the design of new DRAK2 inhibitors , 2018, Structural Chemistry.
[88] Andrey A. Toropov,et al. Index of Ideality of Correlation: new possibilities to validate QSAR: a case study , 2018, Structural Chemistry.
[89] J. de Moraes,et al. Computational quantum chemistry, molecular docking, and ADMET predictions of imidazole alkaloids of Pilocarpus microphyllus with schistosomicidal properties , 2018, PloS one.
[90] H. Wiener. Vapor pressure-temperature relationships among the branched paraffin hydrocarbons. , 1948, The Journal of physical and colloid chemistry.
[91] John W. Nichols,et al. Informing the Human Plasma Protein Binding of Environmental Chemicals by Machine Learning in the Pharmaceutical Space: Applicability Domain and Limits of Predictability , 2016, J. Chem. Inf. Model..
[92] Danail Bonchev,et al. Generalization of the Graph Center Concept, and Derived Topological Centric Indexes , 1980, J. Chem. Inf. Comput. Sci..
[93] A. Toropova,et al. Does the Index of Ideality of Correlation Detect the Better Model Correctly? , 2019, Molecular informatics.
[94] G L Amidon,et al. Comparison of several molecular topological indexes with molecular surface area in aqueous solubility estimation. , 1976, Journal of pharmaceutical sciences.
[95] J Devillers,et al. Evaluation of the OECD QSAR Application Toolbox and Toxtree for estimating the mutagenicity of chemicals. Part 2. α-β unsaturated aliphatic aldehydes , 2010, SAR and QSAR in environmental research.
[96] Arthur M. Doweyko,et al. QSAR: dead or alive? , 2008, J. Comput. Aided Mol. Des..
[97] Paola Gramatica,et al. Real External Predictivity of QSAR Models: How To Evaluate It? Comparison of Different Validation Criteria and Proposal of Using the Concordance Correlation Coefficient , 2011, J. Chem. Inf. Model..
[98] Jerzy Leszczynski,et al. Monte Carlo–based quantitative structure–activity relationship models for toxicity of organic chemicals to Daphnia magna , 2016, Environmental toxicology and chemistry.
[99] T. Puzyn,et al. Investigating the influence of data splitting on the predictive ability of QSAR/QSPR models , 2011 .
[100] ANDREY A. TOROPOV,et al. Predicting Cytotoxicity of 2-Phenylindole Derivatives Against Breast Cancer Cells Using Index of Ideality of Correlation , 2018, AntiCancer Research.
[101] Eduardo A. Castro,et al. Partial Order Ranking for the aqueous toxicity of aromatic mixtures , 2008 .