Search results for "Computer Science Application"

La ricostruzione tridimensionale e il restauro virtuale di una tomba etrusca dipinta dell’Etruria meridionale interna: la “Grotta Dipinta” di Pranzov…

2015

[EN] The paper concerns the 3D reconstruction and virtual restoration of a painted rock-cut chamber tombs located in the interior of Southern Etruria (Viterbo Province, Central Italy). The tomb was discovered in 1901 in a place named Pranzovico and it dates from the mid-fifth century BC; it has a cross plan with central atrium (decorated with paintings) and three chambers in which there are the rock-cut funerary beds. The paintings have been largely destroyed by illegal excavators in the days immediately following the discovery; during the 20th century it was damaged due to agricultural works in the surroundings and now it is partially filled up. Its 3D reconstruction is based on the scarce…

2019

Negative image-based (NIB) screening is a rigid molecular docking methodology that can also be employed in docking rescoring. During the NIB screening, a negative image is generated based on the target protein’s ligand-binding cavity by inverting its shape and electrostatics. The resulting NIB model is a drug-like entity or pseudo-ligand that is compared directly against ligand 3D conformers, as is done with a template compound in the ligand-based screening. This cavity-based rigid docking has been demonstrated to work with genuine drug targets in both benchmark testing and drug candidate/lead discovery. Firstly, the study explores in-depth the applicability of different ligand 3D conformer…

A Comparative Study of Nonlinear Machine Learning for the "In Silico" Depiction of Tyrosinase Inhibitory Activity from Molecular Structure.

2011

In the preset report, for the first time, support vector machine (SVM), artificial neural network (ANN), Baye- sian networks (BNs), k-nearest neighbor (k-NN) are applied and compared on two "in-house" datasets to describe the tyrosinase inhibitory activity from the molecular structure. The data set Data I is used for the identification of tyrosi- nase inhibitors (TIs) including 701 active and 728 inactive compounds. Data II consists of active chemicals for potency estimation of TIs. The 2D TOMOCOMD-CARDD atom-based quadratic indices are used as molecular descriptors. The de- rived models show rather encouraging results with the areas under the Receiver Operating Characteristic (AURC) curve …

Convolutional architectures for virtual screening

2020

Abstract Background A Virtual Screening algorithm has to adapt to the different stages of this process. Early screening needs to ensure that all bioactive compounds are ranked in the first positions despite of the number of false positives, while a second screening round is aimed at increasing the prediction accuracy. Results A novel CNN architecture is presented to this aim, which predicts bioactivity of candidate compounds on CDK1 using a combination of molecular fingerprints as their vector representation, and has been trained suitably to achieve good results as regards both enrichment factor and accuracy in different screening modes (98.55% accuracy in active-only selection, and 98.88% …

Improving structural similarity based virtual screening using background knowledge

2013

Background Virtual screening in the form of similarity rankings is often applied in the early drug discovery process to rank and prioritize compounds from a database. This similarity ranking can be achieved with structural similarity measures. However, their general nature can lead to insufficient performance in some application cases. In this paper, we provide a link between ranking-based virtual screening and fragment-based data mining methods. The inclusion of binding-relevant background knowledge into a structural similarity measure improves the quality of the similarity rankings. This background knowledge in the form of binding relevant substructures can either be derived by hand selec…

In Silico Prediction of Caco-2 Cell Permeability by a Classification QSAR Approach

2011

In the present study, 21 validated QSAR models that discriminate compounds with high Caco-2 permeability (Papp ≥8×10(-6)  cm/s) from those with moderate-poor permeability (Papp <8×10(-6)  cm/s) were developed on a novel large dataset of 674 compounds. 20 DRAGON descriptor families were used. The global accuracies of obtained models were ranking between 78-82 %. A general model combining all types of molecular descriptors was developed and it classified correctly 81.56 % and 83.94 % for training and test sets, respectively. An external set of 10 compounds was predicted and 80 % was correctly assessed by in vitro Caco-2 assays. The potential use of the final model was evaluated by a virtual s…

Modeling anti-allergic natural compounds by molecular topology.

2013

Molecular topology has been applied to the search of QSAR models able to identify the anti-allergic activity of a wide group of heterogeneous compounds. Through the linear discriminant analysis and artificial neural networks, correct classification percentages above 85% for both the training set and the test set have been obtained. After carrying out a virtual screening with a natural product library, about thirty compounds with theoretical anti-allergic activity have been selected. Among them, hesperidin, naringin, salinomycin, sorbitol, curcumol, myricitrin, diosmin and kinetin stand out. Some of these compounds have already been referenced as having anti-allergic activity.

Replication of Human Norovirus in Mice after Antibiotic-Mediated Intestinal Bacteria Depletion

2022

Human noroviruses (HuNoVs) are the main cause of acute gastroenteritis causing more than 50,000 deaths per year. Recent evidence shows that the gut microbiota plays a key role in enteric virus infectivity. In this context, we tested whether microbiota depletion or microbiota replacement with that of human individuals susceptible to HuNoVs infection could favor viral replication in mice. Four groups of mice (n = 5) were used, including a control group and three groups that were treated with antibiotics to eliminate the autochthonous intestinal microbiota. Two of the antibiotic-treated groups received fecal microbiota transplantation from a pool of feces from infants (age 1-3 months) or an au…

Digital educational resources in early childhood Education

2022

[Resumen] El impacto de las tecnologías en la población infantil de 3 a 6 años es evidente tanto en el contexto familiar como el educativo, donde los docentes asumen un rol fundamental en la selección, uso y creación de recursos didácticos digitales. El objetivo de este trabajo consiste en analizar las visiones del profesorado sobre los usos didácticos y organizativos de la tecnología en general y de los Recursos Educativos Digitales en particular, y la valoración tras su introducción y puesta en práctica en la etapa de Educación Infantil. En este estudio de corte cualitativo se empleó como instrumento de recogida de la información una entrevista semiestructurada a un total de 15 docentes q…

A heterogeneous and reconfigurable machine-vision system

1995

This paper describes a new machine-vision system, a HERMIA heterogeneous and reconfigurable machine for image analysis. The architecture topology of the HERMIA machine is reconfigurable; moreover, the integration of its special modules allows a search for optimal strategies to solve vision problems. The general architecture and the hardware implementation are described. The software environment of the HERMIA machine provides a full iconic interface and a pictorial language oriented to vision in multiprocessor architectures. The preliminary system evaluation and applications are shown. © 1995 Springer-Verlag.