Structure-property correlation uses the occurrence of specific structural features within chemical molecules in statistical analyses. The features are correlated with physicochemical properties or biological activities. Quantitative structure-activity relationships (QSAR) have been predominantly applied to the design of drugs (see Ariens, 1971) and to the understanding of drug disposition (Lien...

One of the physiological characteristics of carotenoids is their radical scavenging activity. In this study, the relationship between radical scavenging activities and quantum chemical descriptors of carotenoids was determined. Adaptive neuro-fuzzy inference system (ANFIS) applied quantitative structure-activity relationship models (QSAR) were also developed for predicting and comparing radical...

Vilma Edite Fonseca Heinzen1*, Berenice da Silva Junkes2, Carlos Alberto Kuhnen3 and Rosendo Augusto Yunes1 1Department of Chemistry, Federal University of Santa Catarina, University Campus, Trindade, Florianópolis, Santa Catarina, 2Federal Institute of Education, Science and Technology of Santa Catarina, Mauro Ramos Avenue, No. 950, Center, Florianópolis, SC, 3Department of Physics, Federal Un...

IMPORTANCE OF THE FIELD The past decade had witnessed remarkable advances in computer science which had given rise to many new possibilities including the ability to simulate and model life's phenomena. Among one of the greatest gifts computer science had contributed to drug discovery is the ability to predict the biological activity of compounds and in doing so drives new prospects and possibi...

Quantitative structure pharmacokinetic relationship (QSPKR) modeling can be used to predict the biliary clearance and percentage of dose eliminated in bile (PDb) in humans before clinical studies. Recently, a QSPKR model based on in-house compounds was derived using simple physicochemical descriptors to predict the PDb in rats (Drug Metab Dispos 38:422–430, 2010). Our objective was to evaluate ...

Convenient to apply and available on the Internet software CORAL (http://www.insilico.eu/CORAL) has been used to build up quantitative structure-activity relationships (QSAR) for prediction of cytotoxicity of metal oxide nanoparticles to bacteria Escherichia coli (minus logarithm of concentration for 50% effect pEC50). In this study six random splits of the data into the training and test set w...

The standard analysis in macroeconomics depends on the assumption of the representative agent. However, when the degree of uncertainty becomes significant, we cannot ignore a simple fact that the macroeconomy consists of a large number of heterogeneous agents. In this paper, we demonstrate the importance of the combinatory aspect. Specifically, the effectiveness of policy necessarily weakens as...

Established strategies for validating QSAR models of binary mixtures of chemicals are not applicable to the most challenging case, which is the prediction of binary mixtures created by two compounds not present in the initial training set. In this study, we have addressed this challenge by introducing the “Everything Out” validation strategy where the external sets are deliberately formed by al...

Drugs are adaptive molecules. They realize this peculiarity by generating different ensembles of prototropic forms and conformers that depend on the environment. Among the impressive amount of available computational drug discovery technologies, quantitative structure-activity relationship approaches that rely on computational quantum chemistry descriptors are the most appropriate to model adap...

Shu Shen Liu, Hai Ling Liu, Yun Yu Shi, and Lian Sheng Wang 1 State Key Laboratory of Pollution Control and Resources Reuse, Department of Environmental Science & Engineering, Nanjing University, Nanjing 210093, P. R. China 2 Department of Applied Chemistry, Guilin Institute of Technology, Guilin 541004, P. R. China 3 Laboratory of Structural Biology, University of Science and Technology of Chi...