An expansion of the energy functional in terms of the total number of electrons and the normal coordinates within the canonical ensemble is presented. A comparison of this expansion with the expansion of the energy in terms of the total number of electrons and the external potential leads to new relations among common density functional reactivity descriptors. The formulas obtained provide expl...

Each molecule has its own specialty, structure and function and when these molecules are combined together they form a compound. Structure and function of a molecule are related to each other and QSARs (Quantitative Structure– Activity relationships) are based on the criteria that the structure of a molecule must contain the features responsible for its physical, chemical, and biological proper...

Novel atom-based molecular descriptors based on a bilinear map similar to use defined in linear algebra are presented. These molecular descriptors, called “local (atom, group and atom-type) and total (global) bilinear indices”, are proposed here as a new molecular parametrization easily calculated from the 2D molecular information. The proposed non-stochastic and stochastic molecular fingerprin...

Introduction: Sniffin’ Sticks smell identification test is a tool used for evaluation of olfactory function but the results are culture-dependent. It relies on the subject’s familiarity to the odorant and descriptors. This study aims to develop the Malaysian version of Sniffin’ Sticks smell identification test suitable for local population usage. Materials and Methods:   The o...

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 basi...

Prediction of proteasomal cleavage sites has been a focus of computational biology. Up to date, the predictive methods are mostly based on nonlinear classifiers and variables with little physicochemical meanings. In this paper, the physicochemical properties of 14 residues both upstream and downstream of a cleavage site are characterized by VHSE (principal component score vector of hydrophobic,...

Predicting breast cancer risk has long been a goal of medical research in the pursuit of precision medicine. The goal of this study is to develop novel penalized methods to improve breast cancer risk prediction by leveraging structure information in electronic health records. We conducted a retrospective case-control study, garnering 49 mammography descriptors and 77 high-frequency/low-penetran...

The first comprehensive theoretical investigation of structural, energetic, and electronic changes in a sumanene skeleton, C21H12, upon a step-wise deprotonation process is performed. This study is complemented by a detailed consideration of aromaticity in target bowl-shaped systems, including neutral sumanene and its three deprotonated anions, namely C21H111-, C21H102-, and C21H93-. In order t...

Sexual dimorphism was studied on 213 ducks including 92 males and 121 females of the species Cairina moschata in southern forest Côte d'Ivoire. Measurements were made using a tape measure weighing with an electronic scale. A step-wise discriminant analysis it possible to examine 21 morphometric descriptors. All linear measures except beak head significantly higher than females. 18 these paramet...

BACKGROUND Terminology in Speech-Language and Hearing Science. AIM To propose a specific thesaurus about the Speech-Language and Hearing Science, for the English, Portuguese and Spanish languages, based on the existing keywords available on the Health Sciences Descriptors (DeCS). METHOD Methodology was based on the pilot study developed by Campanatti-Ostiz and Andrade; that had as a purpose...