CORrelations And Logic (coral at http://www.insilico.eu/coral) is freeware aimed at establishing a quantitative structure - property/activity relationships (QSPR/QSAR). Simplified molecular input line entry system (SMILES) is used to represent the molecular structure. In fact, symbols in SMILES nomenclatures are indicators of the presence of defined molecular fragments. By means of the calculat...

The behavior of electrons in general many-electronic systems throughout the density functionals of energy is reviewed. The basic physico-chemical concepts of density functional theory are employed to highlight the energy role in chemical structure while its extended influence in electronic localization function helps in chemical bonding understanding. In this context the energy functionals acco...

BACKGROUND Determination of lipophilicity as a tool for predicting pharmacokinetic molecular behavior is limited by the predictive power of available experimental models of the biomembrane. There is current interest, therefore, in models that accurately simulate the biomembrane structure and function. A novel bio-device; a lipid thin film, was engineered as an alternative approach to the previo...

Machine learning tools have been developed to analyze quantitative structure-activity/property relationship (QSAR/QSPR) modeling research. Better feature selection algorithms in the ensemble methods used advance QSPR/QSAR modeling, helping understand relation between features and target variables reducing computational requirements. Implementing importance allows for a more effective clearer vi...

Abstract Background Toxins produced by plants constitute a potential threat to water supplies in Europe, but have not been widely considered systematic risk assessments. One way begin address risks of phytotoxins is conduct screening-level assessments known for their contaminate source drinking due persistence (P) and mobility (M). Chemical properties relevant such an assessment (octanol–water ...

The practical impact of treatment of epistemic uncertainty on decision making was illustrated on two kinds of decisions from chemical regulation. First, regulatory strategies derived from a simplified decision model based on toxicity and persistence showed that regulated level of exposure is more conservative (safe) when uncertainty has been given a non-probabilistic treatment. Persistence and ...

tant molecular property, playing a large role in the behavior of compounds in many areas of interest. Given the importance of solubility, a means of prediction based solely on molecular structure should prove a useful tool, as many compounds exist for which the solubility simply is not available. The solubility of chemicals and drugs in the water phase has an essential influence on the extent o...