Many coordination phenomena are based on a synchronisation process, whose global behaviour emerges from the interactions among the individual parts. Often in Nature, such self-organising mechanism allows the system to behave as a whole and thus grounding its very first existence, or expected functioning, on such process. There are however cases where synchronisation acts against the stability o...

Chemical category formation and the use of read-across to fill data gaps are seen as crucial methods for the risk assessment of chemicals under the REACH legislation. Such methods are especially important if the goal of reducing the number of experimental animals used in toxicological testing is going to be met. One of the crucial steps in the development of a chemical category is the definitio...

Classification models are frequent in QSAR modeling. It is of crucial importance to provide good accuracy estimation for classification. Applicability domain provides additional information to identify which compounds are classified with best accuracy and which are expected to have poor and unreliable predictions. The selection of the most reliable predictions can dramatically improve performan...

The difficulty of selecting the optimal time-frequency distribution (TFD) for a given real-life signal has been one of the major limiting factors to a wider use of time-frequency analysis tools in practice. This paper, by extending our earlier works on the objective assessment of the performance of TFDs, presents a novel automatic approach for selecting a real-life signal best-performing time-f...

Development of Quantitative Structure Property Relationships (QSPR) for property prediction, targeted for a particular applicability domain (AD), and definition of the AD boundaries are considered. The AD is defined in terms of the target compound (for which a property has to be predicted) belonging to a homologous series and including carbon atoms above a particular number. If the target compo...

The design and the implementation of a genetic algorithm are described. The applicability domain is on structure-activity relationships expressed as multiple linear regressions and predictor variables are from families of structure-based molecular descriptors. An experiment to compare different selection and survival strategies was designed and realized. The genetic algorithm was run using the ...

The present work proposes a unified conceptual framework to describe and quantify the important issue of the Applicability Domains (AD) of Quantitative StructureActivity Relationships (QSARs). AD models are conceived as meta-models designed to associate an untrustworthiness score to any molecule M subject to property prediction by a QSAR model. Untrustworthiness scores or “AD metrics” are an ex...

An ongoing debate in political psychology is about whether small wording differences have outsized behavioral effects. A leading example is whether subtle linguistic cues embedded in voter mobilization messages dramatically increase turnout. An initial study analyzing two small-scale field experiments argued that describing someone as a voter (noun) instead of one who votes (verb) increases tur...