Physical, chemical and biological properties are the ultimate information of interest for chemical compounds. Molecular descriptors that map structural information to activities and properties are obvious candidates for information sharing. In this paper, we consider the feasibility of using molecular descriptors to safely exchange chemical information in such a way that the original chemical s...

In the pharmaceutical industry, the virtual screening of combinatorial libraries is used to rationally select compounds for biological testing from databases of hundreds of thousands of compounds. In addition to structural descriptors, such as fingerprints and pharmacophores, the application of relatively simple structural descriptors traditionally used in quantitative structure-activity studie...

Partition coefficients from water to organic solvents for phenoxide anions have been obtained using a method based on the variation of pK(a) of phenols with solvent. From these partition coefficients, the Abraham descriptors for phenoxide anions, on the same scale as descriptors for neutral molecules, have been obtained. Equations have been constructed for the prediction of descriptors, and val...

An experimental investigation on shape retrieval using Quadratic Polynomial Interpolation of Adjacent Landmarks (QPIAL), a newly proposed shape refinement method [1], is carried. Shape representation is a fundamental issue in the process of shape retrieval, a category of Content-Based Image Retrieval (CBIR). Many shape representations and shape refinement methods have been proposed. Fourier Des...

There are many methods to localize its position based on visual sensing schemes in indoor environment. This paper presents the problem of finding the correspondences of images feature’s descriptors when the images have large rotation. SIFT and SURF have always been considered as very effective algorithms to extract interest points and their orientation and descriptors. For descriptors, one of b...

The paper reports an improved method of content-based image retrieval using a well-known method of bag-of words (BoW). Words built over descriptors of popular affine-invariant keypoint detectors (Harris-Affine and Hessian-Affine are exemplary choices) are used. What is novel, however, is the number of descriptors (i.e. the number of words) representing individual keypoints. Instead of SIFT (or ...

A set of 21 mutagenic aliphatic N-nitrosamines were subjected to a pattern recognition analysis using ADAPT software. Four descriptors based on molecular connectivity, geometry and sigma charge on nitrogen were capable of achieving a 100% classification using the linear learning machine or iterative least squares algorithms. Three descriptors were capable of a 90.5% and two descriptors of a 85....

Quantitative structure–activity relationships (QSARs) and quantitative structure–property relationships (QSPRs) rely on regression equations containing numerical descriptors of molecular structure. In constructing these models, highly correlated descriptors are sometimes excluded from the regression equations. Although this exclusion seems reasonable, in fact it can lead investigators to overlo...

This work presents the abilities in estimation and prediction of the octanol–water partition coefficient of some para-substituted phenols through the integration of complex structures information by the use of an original molecular descriptors family on the structure–property relationship approach. The proposed approach uses the complex information obtained from para-substituted phenols structu...