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Fukui Indices as QSAR Model Descriptors: The Case of the Anti-HIV Activity of 1-2-[(Hydroxyethoxy) Methyl]-6-(Phenylthio) Thymine Derivatives
Rahmouni, Ali; Touhami, Moufida; Benaissa, Tahar - In: International Journal of Chemoinformatics and Chemical … 6 (2017) 2, pp. 31-44
at the DFT/B3LYP level of quantum calculation. The statistical quality of the QSAR models was assessed using statistical … parameters R2. Good agreements between experimental and calculated log1/EC50 values of anti-HIV activity were obtained. Four QSAR …
Persistent link: https://www.econbiz.de/10012043540
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Cross-validation aggregation for combining autoregressive neural network forecasts
Barrow, Devon K.; Crone, Sven F. - In: International journal of forecasting 32 (2016) 4, pp. 1120-1137
Persistent link: https://www.econbiz.de/10011622112
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Airline dynamic price prediction using machine learning
Ruia, Kushal Kumar; Daga, Utkarsh; Tripathi, Aditya; … - In: International journal of productivity and quality … 36 (2022) 2, pp. 187-207
Persistent link: https://www.econbiz.de/10013369898
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Applicability Domain for QSAR Models: Where Theory Meets Reality
Nicolotti, Orazio; Gadaleta, Domenico; Mangiatordi, … - In: International Journal of Quantitative … 1 (2016) 1, pp. 45-63
Quantitative Structure-Activity Relationships are widely acknowledged predictive methods employed, for years, in organic and medicinal chemistry. More recently, they have assumed a central role also in the context of the explorative toxicology for the protection of environment and human health....
Persistent link: https://www.econbiz.de/10012047188
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Can Toxicity for Different Species be Correlated?: The Concept and Emerging Applications of Interspecies Quantitative Structure-Toxicity Relationship (i-QSTR) Modeling
Roy, Kunal; Kar, Supratik; Das, Rudra Narayan; … - In: International Journal of Quantitative … 1 (2016) 2, pp. 23-51
Experimental evaluation of the toxicity of a compound is an expensive practice, and it requires sacrifice of a large number of animals. As a consequence, in silico techniques for predictive toxicology are taking the central stage of attention of the scientific community. Interspecies...
Persistent link: https://www.econbiz.de/10012047192
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The Application of Classical QSAR to Agrochemical Research
Fujita, Toshio - In: International Journal of Quantitative … 2 (2017) 1, pp. 1-18
Since the first paper for the QSAR procedure was published in 1962, a number of agrochemical QSAR studies have been …
Persistent link: https://www.econbiz.de/10012047196
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2D and 3D QSAR Studies on a Series of Antichagasic Fenarimol Derivatives
de Souza, Anacleto S.; Ferreira, Leonardo G.; … - In: International Journal of Quantitative … 2 (2017) 1, pp. 44-63
, highlighting the urgent need for new therapeutic options. In this work, the authors developed QSAR models for a series of fenarimol … derivatives exhibiting anti-T. cruzi activity. The models were constructed using the Hologram QSAR (HQSAR), Comparative Molecular … Field Analysis (CoMFA) and Comparative Molecular Similarity Indices Analysis (CoMSIA) methods. The QSAR models presented …
Persistent link: https://www.econbiz.de/10012047199
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Structural Requirement of PPARα Agonist Through QSARs and Molecular Simulation Analyses
Saha, Achintya; Nandy, Ashis - In: International Journal of Quantitative … 2 (2017) 1, pp. 64-79
-based QSAR, and HQSAR models infer that the ether linkage is very crucial for the activity, where as long alkyl chain or acyclic …
Persistent link: https://www.econbiz.de/10012047200
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Applications of Chemoinformatics in Predictive Toxicology for Regulatory Purposes, Especially in the Context of the EU REACH Legislation
Gozalbes, Rafael; Vicente de Julián-Ortiz, Jesús - In: International Journal of Quantitative … 3 (2018) 1, pp. 1-24
Chemoinformatics methodologies such as QSAR/QSPR have been used for decades in drug discovery projects, especially for … assessing the genotoxic and carcinogenic potential of drug impurities. In Europe, the REACH legislation promotes the use of QSAR … authors summarize the state of art of in silico methods for regulatory purposes, with especial emphasis on QSAR models. …
Persistent link: https://www.econbiz.de/10012047212
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Exploring QSAR of Some Antitubercular Agents: Application of Multiple Validation Strategies
Roy, Partha Pratim; Singh, Jagadish; Ray, Supratim - In: International Journal of Quantitative … 3 (2018) 1, pp. 25-42
structure-activity relationship (QSAR) study. Genetic function approximation followed by multiple linear regression (GFA …
Persistent link: https://www.econbiz.de/10012047213