Browsing by Descriptor calculation software "DRAGON 5.3"

Showing items 1-4 of 4

Gramatica, P.; Giani, E.; Papa, E. Statistical external validation and consensus modeling: A QSPR case study for Koc prediction. J. Mol. Graph. Model. 2007, 25, 6, 755–766.

Published: Iiris Kahn (2015-01-27)

Abstract: The soil sorption partition coefficient (log Koc) of a heterogeneous set of 643 organic non-ionic compounds, with a range of more than 6 log units, is predicted by a statistically validated QSAR modeling approach. The applied multiple linear regression (ordinary least squares, OLS) is based on a variety of theoretical molecular descriptors selected by the ...

EnvironFate Regression QMRF
Gramatica, P.; Pilutti, P.; Papa, E. Approaches for externally validated QSAR modelling of Nitrated Polycyclic Aromatic Hydrocarbon mutagenicity. SAR QSAR Environ. Res. 2007, 18, 169–178.

Published: Alfonso T. Garcia-Sosa (2015-09-25)

Abstract: Nitrated Polycyclic Aromatic Hydrocarbons (nitro-PAHs), ubiquitous environmental pollutants, are recognized mutagens and carcinogens. A set of mutagenicity data (TA100) for 48 nitro-PAHs was modeled by the Quantitative Structure-Activity Relationships (QSAR) regression method, and OECD principles for QSAR model validation were applied. The proposed Multiple ...

HumanHealth Regression
Hewitt, M.; Madden, J.C.; Rowe, P.H.; Cronin, M.T.D. Structure-based modelling in reproductive toxicology: (Q)SARs for the placental barrier. SAR QSAR Environ. Res. 2007, 18, 57-76.

Published: Sam Belfield (2024-03-07)

Abstract: The replacement of animal testing for endpoints such as reproductive toxicity is a long-term goal. This study describes the possibilities of using simple (quantitative) structure-activity relationships ((Q)SARs) to predict whether a molecule may cross the placental membrane. The concept is straightforward, if a molecule is not able to cross the placental ...

Toxicokinetics Regression
Papa, E.; Pilutti, P.; Gramatica, P. Prediction of PAH mutagenicity in human cells by QSAR classification. SAR and QSAR in Environmental Research 2008, 19, 115–127.

Published: Geven Piir (2016-09-20)

Abstract: Polycyclic aromatic hydrocarbons (PAHs) are ubiquitous pollutants of high environmental concern. The experimental data of a mutagenicity test on human B-lymphoblastoid cells (alternative to the Ames bacterial test) for a set of 70 oxo-, nitro- and unsubstituted PAHs, detected in particulate matter (PM), were modelled by Quantitative Structure-Activity ...

HumanHealth Classification

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