Search results for "descriptor"

THE PURPOSING OF NEW COMPOUNDS OR THE RE-PURPOSING OF OLD DRUGS BY MEANS OF MULTIVARIATE ANATYSIS ON MOLECULAR DESCRIPTORS

2010

Principal component analysis on molecular descriptors as an alternative point of view in the search of new Hsp90 inhibitors

2009

Inhibiting a protein that regulates multiple signal transduction pathways in cancer cells is an attractive goal for cancer therapy. Heat shock protein 90 (Hsp90) is one of the most promising molecular targets for such an approach. In fact, Hsp90 is a ubiquitous molecular chaperone protein that is involved in folding, activating and assembling of many key mediators of signal transduction, cellular growth, differentiation, stress-response and apoptothic pathways. With the aim to analyze which molecular descriptors have the higher importance in the binding interactions of these classes, we first performed molecular docking experiments on the 187 Hsp90 inhibitors included in the BindingDB, a pu…

Global data on earthworm abundance, biomass, diversity and corresponding environmental properties

2021

Earthworms are an important soil taxon as ecosystem engineers, providing a variety of crucial ecosystem functions and services. Little is known about their diversity and distribution at large spatial scales, despite the availability of considerable amounts of local-scale data. Earthworm diversity data, obtained from the primary literature or provided directly by authors, were collated with information on site locations, including coordinates, habitat cover, and soil properties. Datasets were required, at a minimum, to include abundance or biomass of earthworms at a site. Where possible, site-level species lists were included, as well as the abundance and biomass of individual species and ec…

Soundscape design through evolutionary engines

2008

Abstract Two implementations of an Evolutionary Sound Synthesis method using the Interaural Time Difference (ITD) and psychoacoustic descriptors are presented here as a way to develop criteria for fitness evaluation. We also explore a relationship between adaptive sound evolution and three soundscape characteristics: keysounds, key-signals and sound-marks. Sonic Localization Field is defined using a sound attenuation factor and ITD azimuth angle, respectively (Ii, Li). These pairs are used to build Spatial Sound Genotypes (SSG) and they are extracted from a waveform population set. An explanation on how our model was initially written in MATLAB is followed by a recent Pure Data (Pd) impleme…

Computational Methods in Developing Quantitative Structure-Activity Relationships (QSAR): A Review

2006

Virtual filtering and screening of combinatorial libraries have recently gained attention as methods complementing the high-throughput screening and combinatorial chemistry. These chemoinformatic techniques rely heavily on quantitative structure-activity relationship (QSAR) analysis, a field with established methodology and successful history. In this review, we discuss the computational methods for building QSAR models. We start with outlining their usefulness in high-throughput screening and identifying the general scheme of a QSAR model. Following, we focus on the methodologies in constructing three main components of QSAR model, namely the methods for describing the molecular structure …

Principal Component Analysis on molecular descriptors as alternative point of view in the search of new Hsp90 inhibitors

2008

2014

Codebook is an effective image representation method. By clustering in local image descriptors, a codebook is shown to be a distinctive image feature and widely applied in object classification. In almost all existing works on codebooks, the building of the visual vocabulary follows a basic routine, that is, extracting local image descriptors and clustering with a user-designated number of clusters. The problem with this routine lies in that building a codebook for each single dataset is not efficient. In order to deal with this problem, we investigate the influence of vocabulary sizes on classification performance and vocabulary universality with the kNN classifier. Experimental results in…

Study and identification of new molecular descriptors, finalized to the development of Virtual Screening techniques through the use of deep neural ne…

2022

A New Wavelet-Based Texture Descriptor for Image Retrieval

2007

This paper presents a novel texture descriptor based on the wavelet transform. First, we will consider vertical and horizontal coefficients at the same position as the components of a bivariate random vector. The magnitud and angle of these vectors are computed and its histograms are analyzed. This empirical magnitud histogram is modelled by using a gamma distribution (pdf). As a result, the feature extraction step consists of estimating the gamma parameters using the maxima likelihood estimator and computing the circular histograms of angles. The similarity measurement step is done by means of the well-known Kullback-Leibler divergence. Finally, retrieval experiments are done using the Bro…

TOMOCOMD-CARDD descriptors-based virtual screening of tyrosinase inhibitors: evaluation of different classification model combinations using bond-bas…

2006

Abstract A new set of bond-level molecular descriptors (bond-based linear indices) are used here in QSAR (quantitative structure–activity relationship) studies of tyrosinase inhibitors, for finding functions that discriminate between the tyrosinase inhibitor compounds and inactive ones. A database of 246 compounds was collected for this study; all organic chemicals were reported as tyrosinase inhibitors; they had great structural diversity. This dataset can be considered as a helpful tool, not only for theoretical chemists but also for other researchers in this area. The set used as inactive has 412 drugs with other clinical uses. Twelve LDA-based QSAR models were obtained, the first six us…