COVID-19, which has spread all over the world and was declared as a pandemic, is new disease caused by coronavirus family. There no medicine yet to prevent or end this pandemic. Even if existing drugs are used alleviate not enough. Therefore, combinations of their analogs being studied. Vaccines produced for COVID-19 may be effective variants virus. it necessary find soon possible. Topological ...

The terms bioaccumulation and bioconcentration refer to the uptake and build-up of chemicals that can occur in living organisms. Experimental measurement of bioconcentration is time-consuming and expensive, and is not feasible for a large number of chemicals of potential regulatory concern. A highly effective tool depending on a quantitative structure-property relationship (QSPR) can be utilize...

A general algorithm implementing a useful variant of quantum quantitative structure-property relationships (QQSPR) theory is described. Based on quantum similarity framework and previous theoretical developments on the subject, the present QQSPR procedure relies on the possibility to perform geometrical origin shifts over molecular density function sets. In this way, molecular collections attac...

Self-reactive substances are unstable chemical which can easily decompose and may lead to explosion in transport, storage, or process situations. For this reason, their thermal stability properties required assess possible safety issues for classification purpose. In study, the first quantitative structure–property relationships (QSPR) dedicated class of compounds were developed predict heat de...

A quantitative structure property relationship study of the flash point of a diverse set of 271 compounds provided a general three-parameter QSPR model (R(2) = 0.9020, R(2)(cv) = 0.8985, s = 16.1). Use of the experimental boiling point as a descriptor gives a three-descriptor equation with R(2) = 0.9529. Use of the boiling point predicted by a four-parameter reported relationship gives a three-...

The aim of this paper is to start a comparison between Recursive Neural Networks (RecNN) and kernel methods for structured data, specifically Support Vector Regression (SVR) machine using a Tree Kernel, in the context of regression tasks for trees. Both the approaches can deal directly with a structured input representation and differ in the construction of the feature space from structured dat...

Working fluid selection is crucial for organic Rankine cycles (ORC). In this study, the relationship between molecular structure and ORC performance was established based on quantitative structure–property (QSPR) working parameterized model (WFPM), from which an actively designed. First, QSPR with four properties, namely, critical temperature (Tc), boiling point (Tb), pressure (pc), isobaric he...

A successful interpretation of the complex manner by which the GC retention indexes of methylalkanes produced by insects are related to chemical structure was achieved using the quantitative structure-property relationship (QSPR) method. A general QSPR model including mainly topological descriptors was obtained for 178 data points. The error of the model is similar to the experimental error. Th...

The correlations between the physico-chemical properties of a chemical structure and its molecular structure-properties are used in quantitative structure-activity property relationship studies (QSAR/QSPR) by using graph-theoretical analysis techniques. It is well known that some structure-property studies, eccentric distance sum, better than corresponding values obtained Wiener index. In this ...

Bayesian models constructed from structure-derived fingerprints have been a popular and useful method for drug discovery research when applied to bioactivity measurements that can be effectively classified as active or inactive. The results can be used to rank candidate structures according to their probability of activity, and this ranking benefits from the high degree of interpretability when...