Search results for "Virtual"
showing 10 items of 1485 documents
Dalla Fotografia alla ricostruzione: Porta Maqueda a Palermo
2022
The reconstruction of gone, or never built buildings has ever been one of the preferred subjects of digital representation. Many researches have focused the reconstruction of buildings that were modified by human actions, as wars or demolitions, or by natural causes as earthquakes or decay. Many buildings, destroyed or reshaped from the second half of the 19th century have been photographed before they vanished; when no drawing or document are available, the memory of the architecture layout of these buildings is entrusted to few period photos. Digital representation makes the reconstruction of gone buildings from period photos possible. Descriptive Geometry provides the conceptual and oper…
The Power of Odor Persuasion: The Incorporation of Olfactory Cues in Virtual Environments for Personalized Relaxation
2021
Olfaction is the most ancient sense and is directly connected with emotional areas in the brain. It gives rise to perception linked to emotion both in everyday life and in memory-recall activities. Despite its emotional primacy in perception and its role in sampling the real physical world, olfaction is rarely used in clinical psychological settings because it relies on stimuli that are difficult to deliver. However, recent developments in virtual-reality tools are creating novel possibilities for the engagement of the sense of smell in this field. In this article, we present the relevant features of olfaction for relaxation purposes and then discuss possible future applications of involvi…
Identification In Silico and In Vitro of Novel Trypanosomicidal Drug-Like Compounds
2012
Atom-based bilinear indices and linear discriminant analysis are used to discover novel trypanosomicidal compounds. The obtained linear discriminant analysis-based quantitative structure–activity relationship models, using non-stochastic and stochastic indices, provide accuracies of 89.02% (85.11%) and 89.60% (88.30%) of the chemicals in the training (test) sets, respectively. Later, both models were applied to the virtual screening of 18 in-house synthesized compounds to find new pro-lead antitrypanosomal agents. The in vitro antitrypanosomal activity of this set against epimastigote forms of Trypanosoma cruzi is assayed. Predictions agree with experimental results to a great extent (16/18…
New agents active against Mycobacterium avium complex selected by molecular topology: a virtual screening method
2003
Objectives: In order to select new drugs and to predict their in vitro activity against Mycobacterium avium complex (MAC), new quantitative structure-activity relationship (QSAR) models were developed. Methods: The activities against MAC of 29 structurally heterogeneous drugs were examined by means of linear discriminant analysis (LDA) and multilinear regression analysis (MLRA) by using topological indices (TI) as structural descriptors. In vitro antimycobacterial activities were determined by a broth microdilution method with 7H9 medium. Results: The topological model obtained successfully classifies over 80% of compounds as active or inactive; consequently, it was applied in the search fo…
3D-QSAR pharmacophore modeling and in silico screening of new Bcl-xl inhibitors.
2010
Bcl-2 proteins family members play several roles in tumoral proliferation: they inhibit proapoptotic activity during oncogenesis, support tumor cells survival, induce chemoresistance. The discovery of new small inhibitors of Bcl-xl represents a new frontier for cancer treatment. In this study, a 3D-QSAR pharmacophore model was developed, based on 42 biarylacylsulfonamides, and used to understand the structural factors affecting the inhibitory potency of these derivatives. Aromatic, negative charge, and hydrogen bond acceptor effects contribute to the inhibitory activity. The model was then employed as 3D search query to screen ZINC drug-like database in order to select new scaffolds. Finall…
Fragment- and negative image-based screening of phosphodiesterase 10A inhibitors.
2019
A novel virtual screening methodology called fragment- and negative image-based (F-NiB) screening is introduced and tested experimentally using phosphodiesterase 10A (PDE10A) as a case study. Potent PDE10A-specific small-molecule inhibitors are actively sought after for their antipsychotic and neuroprotective effects. The F-NiB combines features from both fragment-based drug discovery and negative image-based (NIB) screening methodologies to facilitate rational drug discovery. The selected structural parts of protein-bound ligand(s) are seamlessly combined with the negative image of the target's ligand-binding cavity. This cavity- and fragment-based hybrid model, namely its shape and electr…
Bond-Based 2D Quadratic Fingerprints in QSAR Studies: Virtual and In vitro Tyrosinase Inhibitory Activity Elucidation
2010
In this report, we show the results of quantitative structure–activity relationship (QSAR) studies of tyrosinase inhibitory activity, by using the bond-based quadratic indices as molecular descriptors (MDs) and linear discriminant analysis (LDA), to generate discriminant functions to predict the anti-tyrosinase activity. The best two models [Eqs (6) and (12)] out of the total 12 QSAR models developed here show accuracies of 93.51% and 91.21%, as well as high Matthews correlation coefficients (C) of 0.86 and 0.82, respectively, in the training set. The validation external series depicts values of 90.00% and 89.44% for these best two equations (6) and (12), respectively. Afterwards, a second …
Inside Cover: Inhibition of Eimeria tenella CDK-Related Kinase 2: From Target Identification to Lead Compounds (ChemMedChem 8/2010)
2010
Transverse extension of partons in the proton probed in the sea-quark range by measuring the DVCS cross section
2019
Physics letters / B B793, 188-194 (2019). doi:10.1016/j.physletb.2019.04.038