Search results for "Graphics"
showing 10 items of 1223 documents
A selective inhibitor of the Polo-box domain of Polo-like kinase 1 identified by virtual screening
2018
Graphical abstract
Conf-VLKA: A structure-based revisitation of the Virtual Lock-and-key Approach
2016
In a previous work, we developed the in house Virtual Lock-and-Key Approach (VLKA) in order to evaluate target assignment starting from molecular descriptors calculated on known inhibitors used as an information source. This protocol was able to predict the correct biological target for the whole dataset with a good degree of reliability (80%), and proved experimentally, which was useful for the target fishing of unknown compounds. In this paper, we tried to remodel the previous in house developed VLKA in a more sophisticated one in order to evaluate the influence of 3D conformation of ligands on the accuracy of the prediction. We applied the same previous algorithm of scoring and ranking b…
Flexible multi-beam light-sheet fluorescence microscope for live imaging without striping artifacts
2018
The development of light-sheet fluorescence microscopy (LSFM) has greatly expanded the experimental capabilities in many biological and biomedical research fields, enabling for example live studies of murine and zebrafish neural activity or of cell growth and division. The key feature of the method is the selective illumination of a sample single plane, providing an intrinsic optical sectioning and allowing direct 2D image recording. On the other hand, this excitation scheme is more affected by absorption or scattering artifacts in comparison to point scanning methods, leading to un-even illumination. We present here an easily implementable method, based on acousto-optical deflectors (AOD),…
Identification of estrogen receptor α ligands with virtual screening techniques.
2016
Utilization of computer-aided molecular discovery methods in virtual screening (VS) is a cost-effective approach to identify novel bioactive small molecules. Unfortunately, no universal VS strategy can guarantee high hit rates for all biological targets, but each target requires distinct, fine-tuned solutions. Here, we have studied in retrospective manner the effectiveness and usefulness of common pharmacophore hypothesis, molecular docking and negative image-based screening as potential VS tools for a widely applied drug discovery target, estrogen receptor α (ERα). The comparison of the methods helps to demonstrate the differences in their ability to identify active molecules. For example,…
Carbon based nanomaterials for tissue engineering of bone: Building new bone on small black scaffolds: A review.
2019
Graphical abstract
GSaaS: A Service to Cloudify and Schedule GPUs
2018
Cloud technology is an attractive infrastructure solution that provides customers with an almost unlimited on-demand computational capacity using a pay-per-use approach, and allows data centers to increase their energy and economic savings by adopting a virtualized resource sharing model. However, resources such as graphics processing units (GPUs), have not been fully adapted to this model. Although, general-purpose computing on graphics processing units (GPGPU) is becoming more and more popular, cloud providers lack of flexibility to manage accelerators, because of the extended use of peripheral component interconnect (PCI) passthrough techniques to attach GPUs to virtual machines (VMs). F…
Imaging through scattering media by microstructured illumination
2016
We describe a method to image objects through scattering media based on microstructured illumination. A spatial light modulator is used to project a set of microstructured light patterns onto the sample. The image is retrieved computationally from the photocurrent fluctuations provided by a detector with no spatial structure. We review several optical setups developed in the last years with different illumination strategies and applied to different turbid media. In particular we introduce a new non-invasive optical system based on a reflection configuration. Our technique does not require coherent light, raster scanning, time-gated detection or a-priori calibration processes. Furthermore it…
Monitoring few molecular binding events in scalable confined aqueous compartments by raster image correlation spectroscopy (CADRICS)
2016
The assembly of scalable liquid compartments for binding assays in array formats constitutes a topic of fundamental importance in life sciences. This challenge can be addressed by mimicking the structure of cellular compartments with biological native conditions. Here, inkjet printing is employed to develop up to hundreds of picoliter aqueous droplet arrays stabilized by oil-confinement with mild surfactants (Tween-20). The aqueous environments constitute specialized compartments in which biomolecules may exploit their function and a wide range of molecular interactions can be quantitatively investigated. Raster Image Correlation Spectroscopy (RICS) is employed to monitor in each compartmen…
QuBiLS-MAS, open source multi-platform software for atom- and bond-based topological (2D) and chiral (2.5D) algebraic molecular descriptors computati…
2017
Background In previous reports, Marrero-Ponce et al. proposed algebraic formalisms for characterizing topological (2D) and chiral (2.5D) molecular features through atom- and bond-based ToMoCoMD-CARDD (acronym for Topological Molecular Computational Design-Computer Aided Rational Drug Design) molecular descriptors. These MDs codify molecular information based on the bilinear, quadratic and linear algebraic forms and the graph-theoretical electronic-density and edge-adjacency matrices in order to consider atom- and bond-based relations, respectively. These MDs have been successfully applied in the screening of chemical compounds of different therapeutic applications ranging from antimalarials…
Association between ribs shape and pulmonary function in patients with Osteogenesis Imperfecta
2019
Graphical abstract