Browsing University of Tartu, Institute of Chemistry, Molecular Technology (Estonia) by Journal "QSAR Comb. Sci."

Showing items 1-6 of 6

Aptula, A.O.; Jeliazkova, N.G.; Schultz, T.W.; Cronin, M.T.D. The Better Predictive Model: High q2 for the Training Set or Low Root Mean Square Error of Prediction for the Test Set?. QSAR Comb. Sci. 2005, 24, 3, 385–396.

Published: Villu Ruusmann (2012-05-23)

Abstract: The process of validation of computational models (e.g., QSARs) may become the most important step in their development. Different requirements for the reliability and predictability of QSAR models have been described in the literature. Despite these formal recommendations there are few practical rules as to when to cease adding variables to a QSAR (i.e., what ...

Dataset
Dearden, J.C.; Cronin, M.T.D.; Schultz, T.W.; Lin, D.T. QSAR Study of the Toxicity of Nitrobenzenes to Tetrahymena pyriformis. QSAR Comb. Sci. 1995, 14, 5, 427–432.

Published: Villu Ruusmann (2012-05-23)

Abstract: A QSAR analysis has been carried out of the toxicity of 47 mono-substituted nitrobenzenes to the aquatic ciliate Tetrahymena pyriformis. The single most important parameter was the logarithm of the apparent partition coefficient (logD) at pH 7.35. 2- and 3-derivatives yielded an excellent correlation of toxicity with log D, Swain-Lupton field parameter and ...

Dataset
Netzeva, T.I.; Aptula, A.O.; Chaudary, S.H.; Duffy, J.C.; Schultz, T.W.; Schüürmann, G.; Cronin, M.T.D. Structure-Activity Relationships for the Toxicity of Substituted Poly-hydroxylated Benzenes to Tetrahymena pyriformis: Influence of Free Radical Formation. QSAR Comb. Sci. 2003, 22, 6, 575–582.

Published: Villu Ruusmann (2012-05-23)

Abstract: The aim of this study was to develop quantitative structure-activity relationships for the toxicity to Tetrahymena pyriformis of 30 substituted poly-hydroxylated benzenes. Physico-chemical descriptors for the expression of free radical formation, associated with the OH moiety on the aromatic ring, were calculated. These included one-electron equilibrium constants ...

Regression
Oliveira, K. M. G.; Takahata, Y. QSAR Modeling of Nucleosides Against Amastigotes of Leishmania donovani Using Logistic Regression and Classification Tree. QSAR Comb. Sci. 2008, 27, 1020–1027.

Published: Geven Piir (2015-09-14)

Abstract: We employed two classification methods; first, a logistic regression, second, classification tree, to classify nucleoside activities against Leishmania donovani using a training set of 21 compounds. The compounds are classified either active or inactive. The model was validated using a test set of 14 compounds. Two descriptors, Mor26v and Gap(HOMO, HOMO-1), ...

Classification
Schultz, T.W.; Hewitt, M.; Netzeva, T.I.; Cronin, M.T.D. Assessing Applicability Domains of Toxicological QSARs: Definition, Confidence in Predicted Values, and the Role of Mechanisms of Action. QSAR Comb. Sci. 2007, 26, 2, 238–254.

Published: Villu Ruusmann (2012-05-23)

Abstract: There are many issues relating to the use of Quantitative Structure–Activity Relationships (QSARs) to make predictions for regulatory purposes. Among those issues, characterization of models and the development of suitable tools to determine applicability domains rank as the more important. With regard to aquatic toxicology, QSARs for acute effects (e.g., ...

Regression
Wang, Y.-n.; Chen, J.; Li, X.; Zhang, S.; Qiao, X. Estimation of Aqueous-Phase Reaction Rate Constants of Hydroxyl Radical with Phenols, Alkanes and Alcohols. QSAR Comb. Sci. 2009, 28, 1309–1316.

Published: Geven Piir (2017-03-17)

Abstract: A quantitative structure activity relationship (QSAR) model was developed for the aqueous-phase hydroxyl radical reaction rate constants (k(OH)) employing quantum chemical descriptors and multiple linear regressions (MLR). The QSAR development followed the OECD guidelines, with special attention to validation, applicability domain (AD) and mechanistic ...

EnvironFate Regression

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Browsing University of Tartu, Institute of Chemistry, Molecular Technology (Estonia) by Journal "QSAR Comb. Sci."

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