Search results for "Virtual"
showing 10 items of 1485 documents
Applying pattern recognition methods plus quantum and physico-chemical molecular descriptors to analyze the anabolic activity of structurally diverse…
2008
The great cost associated with the development of new anabolic-androgenic steroid (AASs) makes necessary the development of computational methods that shorten the drug discovery pipeline. Toward this end, quantum, and physicochemical molecular descriptors, plus linear discriminant analysis (LDA) were used to analyze the anabolic/androgenic activity of structurally diverse steroids and to discover novel AASs, as well as also to give a structural interpretation of their anabolic-androgenic ratio (AAR). The obtained models are able to correctly classify 91.67% (86.27%) of the AASs in the training (test) sets, respectively. The results of predictions on the 10% full-out cross-validation test al…
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…
Computational discovery of novel trypanosomicidal drug-like chemicals by using bond-based non-stochastic and stochastic quadratic maps and linear dis…
2009
Herein we present results of a quantitative structure-activity relationship (QSAR) studies to classify and design, in a rational way, new antitrypanosomal compounds by using non-stochastic and stochastic bond-based quadratic indices. A data set of 440 organic chemicals, 143 with antitrypanosomal activity and 297 having other clinical uses, is used to develop QSAR models based on linear discriminant analysis (LDA). Non-stochastic model correctly classifies more than 93% and 95% of chemicals in both training and external prediction groups, respectively. On the other hand, the stochastic model shows an accuracy of about the 87% for both series. As an experiment of virtual lead generation, the …
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.
In silicoAntibacterial Activity Modeling Based on the TOMOCOMD-CARDD Approach
2015
In the recent times, the race to cope with the increasing multidrug resistance of pathogenic bacteria has lost much of its momentum and health professionals are grasping for solutions to deal with the unprecedented resistance levels. As a result, there is an urgent need for a concerted effort towards the development of new antimicrobial drugs to stay ahead in the fight against the ever adapting bacteria. In the present report, antibacterial classification functions (models) based on the topological molecular computational design-computer aided >rational> drug design (TOMOCOMD-CARDD) atom-based non-stochastic and stochastic bilinear indices are presented. These models were built using the li…
Valoración de la Ecología de Aprendizaje Autorregulado Virtualizada para la Didáctica de las Ciencias de la Naturaleza durante la crisis COVID-19
2021
Los modelos de enseñanza-aprendizaje universitarios están siendo afectados por la crisis originada por la COVID-19. Para atender a esta crisis desencadenada se diseñó de urgencia una propuesta de ecología de aprendizaje autorregulado virtualizada durante el confinamiento de 2020 en la asignatura de Ciencias de la Naturaleza y su Didáctica I del Grado en Maestro de Educación Primaria. En este artículo se describe esta ecología de aprendizaje: los materiales elaborados, los contextos diseñados y la utilización de estrategias de enseñanza-aprendizaje basadas en el aprendizaje autorregulado, tanto durante la docencia virtual como durante la tutorización del alumnado. El objetivo de este estudio…
TEAM-BASED INNOVATION CONTESTS FOR CROWDSOURCING: AN EXPLORATORY STUDY ON IDEACONNECTION PLATFORM
2022
Crowdsourcing for innovation contests represents a promising mechanism to access and integrate external ideas. Among various crowdsourcing types, online, team-based contest is one of the most prominent one. The objective of this study is to deepen the understanding of team-based crowdsourcing by exploring specifically the issues that characterise the innovation process of crowdsourcing in a virtual team setting. To empirically pursue this aim, we conducted an interview-based case study leveraging interviews of 106 solvers and 24 facilitators moderating the team of solvers, which have participated in contests through the IdeaConnection crowdsourcing platform. We found that five main issues …
Visual Culture and Cultural Heritage: ViC-CH a Synthesis Between Digital Representation and Heritage Experience
2019
The dissemination possibilities offered by digital technologies provide multiple ways of reading and fruition of the cultural heritage. In order to define a visualization and communication strategy through images, the paper shows some of the results of the ViC-CH Visual Culture and Cultural Heritage workshop, which involved the University of Trento and the Free University of Bozen-Bolzano. The graphic elaborations focused on the Library of the Priest Seminar in Brixen; photomodelling, short films with drone shots and virtual visits have been some of the ways of manipulating the image for the animation and realistic visualization of a cultural heritage not easily accessible to date (The pape…
Metaverse beyond the hype: Multidisciplinary perspectives on emerging challenges, opportunities, and agenda for research, practice and policy
2022
FNEGE 3, HCERES A, ABS 2; International audience; The metaverse has the potential to extend the physical world using augmented and virtual reality technologies allowing users to seamlessly interact within real and simulated environments using avatars and holograms. Virtual environments and immersive games (such as, Second Life, Fortnite, Roblox and VRChat) have been described as antecedents of the metaverse and offer some insight to the potential socio-economic impact of a fully functional persistent cross platform metaverse. Separating the hype and “meta…” rebranding from current reality is difficult, as “big tech” paints a picture of the transformative nature of the metaverse and how it w…
Disegnare il non costruito: la Caserma-Teatro G.I.L. di Luigi Moretti a Piacenza
2021
Come si misura la distanza che intercorre tra noi e un edificio rimasto sulla carta? Questa domanda apparentemente pretestuosa può esserci utile per incardinare delle riflessioni sull’uso del Disegno nello studio dell’architettura non realizzata, soprattutto quella del primo ‘900. Non a caso, nell’approfondire un progetto rimasto tale di Luigi Moretti per la città di Piacenza (la locale “Caserma-Teatro G.I.L.”) si è voluto prioritariamente verificare un metodo che prevede l’applicazione di alcuni degli strumenti propri della Scienza della Rappresentazione. I culmini di questo processo lento di decodifica e successiva esegesi sono stati certamente l’analisi grafica (che ha permesso di discre…