As olfactory perceptions vary from person to person, it is difficult to describe smells objectively. In contrast, electronic noses also detect smells with their sensors, but in addition describe those using electronic signals. Here we showed a virtual connection method between a human nose perceptions and electronic nose responses with the smell of standard gases. In this method, Amorphophallus...

The major thrust of scientific research is to understand and explain the biological functions of biological systems in molecular terms. The development of techniques of molecular modeling has opened the prospects for understanding the function, reactivity and properties of biological systems in terms of molecular structure. QSARs quantify the connection between the structure and properties of m...

a robust and reliable quantitative structure-property relationship (qspr) study was established to forecast the melting points (mps)  of a diverse and long set including 250 drug-like compounds. based on the calculated descriptors by dragon software package, to detect homogeneities and to split the whole dataset into training and test sets, a principal component analysis (pca) approach was used...

binary logistic regression (blr) has been developed as non-linear models to establish quantitative structure- activity relationships (qsar) between structural descriptors and biochemical activity of carbonic anhydrase inhibitors. using a training set consisted of 21 compounds with known ki values, the model was trained and tested to solve two-class problems as active or inactive on the basis of...

The number of resources containing data on the sequence, structure, and evolution of allergenic proteins has increased significantly in the last several years. At the same time, informatics resources related to the functioning of the immune system continue to mature rapidly. This proliferation creates a need for effective means to locate, extract, and integrate data from multiple sources to adv...