Narrow search
Showing 1 - 10 of 4,968
Cover Image
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
Cover Image
A comparison of machine learning model validation schemes for non-stationary time series data
Schnaubelt, Matthias - 2019
Machine learning is increasingly applied to time series data, as it constitutes an attractive alternative to forecasts based on traditional time series models. For independent and identically distributed observations, cross-validation is the prevalent scheme for estimating out-of-sample...
Persistent link: https://www.econbiz.de/10012129462
Cover Image
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
Cover Image
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
Cover Image
An Evolutionary Optimizer of<em> libsvm</em> Models
Horvath, Dragos; Brown, J. B.; Marcou, Gilles; Varnek, … - In: Challenges 5 (2014) 2, pp. 450-472
This user guide describes the rationale behind, and the modus operandi of a Unix script-driven package for evolutionary searching of optimal Support Vector Machine model parameters as computed by the libsvm package, leading to support vector machine models of maximal predictive power and...
Persistent link: https://www.econbiz.de/10011099345
Cover Image
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
Cover Image
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
Cover Image
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
Cover Image
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
Cover Image
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