Search results for "Design"

Dynamic-shared Pharmacophore Approach as Tool to Design New Allosteric PRC2 Inhibitors, Targeting EED Binding Pocket.

2020

Abstract: The Polycomb Repressive complex 2 (PRC2) maintains a repressive chromatin state and silences many genes, acting as methylase on histone tails. This enzyme was found overexpressed in many types of cancer. In this work, we have set up a Computer-Aided Drug Design approach based on the allosteric modulation of PRC2. In order to minimize the possible bias derived from using a single set of coordinates within the protein-ligand complex, a dynamic workflow was developed. In details, molecular dynamic was used as tool to identify the most significant ligand-protein interactions from several crystallized protein structures. The identified features were used for the creation of dynamic pha…

An omics perspective to the molecular mechanisms of anticancer metallo-drugs in the computational microscope era

2017

Introduction: Metallo-drugs have attracted enormous interest for cancer treatment. The achievements of this drug-type are summarized by the success story of cisplatin. That being said, there have been many drawbacks with its clinical use, which prompted decades worth of research efforts to move towards safer and more effective agents, either containing platinum or different metals. Areas covered: In this review, the authors provide an atomistic picture of the molecular mechanisms involving selected metallo-drugs from structural and molecular simulation studies. They also provide an omics perspective, pointing out many unsettled aspects of the most relevant families of metallo-drugs at an ep…

Guest Editors' Introduction to the Special Section on Algorithms in Bioinformatics

2008

How neurophysiological measures can be used to enhance the evaluation of remote tower solutions

2019

New solutions in operational environments are often, among objective measurements, evaluated by using subjective assessment and judgment from experts. Anyhow, it has been demonstrated that subjective measures suffer from poor resolution due to a high intra and inter-operator variability. Also, performance measures, if available, could provide just partial information, since an operator could achieve the same performance but experiencing a different workload. In this study, we aimed to demonstrate: (i) the higher resolution of neurophysiological measures in comparison to subjective ones; and (ii) how the simultaneous employment of neurophysiological measures and behavioral ones could allow a…

Modelling and Analysis of Non-Stationary Multipath Fading Channels with Time-Variant Angles of Arrival

2017

In mobile radio channel modelling, it is generally assumed that the angles of arrival (AOAs) are independent of time. This assumption does in general not agree with real-world channels in which the AOAs vary with the position of a moving receiver. In this paper, we first present a mathematical model for the time-variant AOAs. This model serves as the basis for the development of two non-stationary multipath fading channels models. The statistical properties of both channel models are analysed with emphasis on the time-dependent autocorrelation function (ACF), time-dependent mean Doppler shift, time-dependent Doppler spread, and the Wigner-Ville spectrum. It is shown that these characteristi…

Representation of NURBS surfaces by Controlled Iterated Functions System automata

2019

Iterated Function Systems (IFS) are a standard tool to generate fractal shapes. In a more general way, they can represent most of standard surfaces like Bézier or B-Spline surfaces known as self-similar surfaces. Controlled Iterated Function Systems (CIFS) are an extension of IFS based on automata. CIFS are basically multi-states IFS, they can handle all IFS shapes but can also manage multi self-similar shapes. For example CIFS can describe subdivision surfaces around extraordinary vertices whereas IFS cannot. Having a common CIFS formalism facilitates the development of generic methods to manage interactions (junctions, differences...) between objects of different natures.This work focuses…

Parallelizing Epistasis Detection in GWAS on FPGA and GPU-Accelerated Computing Systems

2015

This is a post-peer-review, pre-copyedit version of an article published in IEEE - ACM Transactions on Computational Biology and Bioinformatics. The final authenticated version is available online at: http://dx.doi.org/10.1109/TCBB.2015.2389958 [Abstract] High-throughput genotyping technologies (such as SNP-arrays) allow the rapid collection of up to a few million genetic markers of an individual. Detecting epistasis (based on 2-SNP interactions) in Genome-Wide Association Studies is an important but time consuming operation since statistical computations have to be performed for each pair of measured markers. Computational methods to detect epistasis therefore suffer from prohibitively lon…

Power estimation for non-standardized multisite studies

2016

A concern for researchers planning multisite studies is that scanner and T1-weighted sequence-related biases on regional volumes could overshadow true effects, especially for studies with a heterogeneous set of scanners and sequences. Current approaches attempt to harmonize data by standardizing hardware, pulse sequences, and protocols, or by calibrating across sites using phantom-based corrections to ensure the same raw image intensities. We propose to avoid harmonization and phantom-based correction entirely. We hypothesized that the bias of estimated regional volumes is scaled between sites due to the contrast and gradient distortion differences between scanners and sequences. Given this…

An advanced system for the simulation and planning of orthodontic treatment

2000

This paper presents a new system for three-dimensional (3-D) orthodontic treatment planning and movement of teeth. We describe a computer vision technique for the acquisition and processing of 3-D images of the profile of hydrocolloid dental imprints. Profile measurement is based on the triangulation method which detects deformation of the projection of a laser line on the dental imprints. The system is computer-controlled and designed to achieve depth and lateral resolutions of 0.1 and 0.2 mm, respectively, within a depth range of 40 mm. The 3-D image of the imprint is segmented in order to identify different teeth. Two operators are presented: one for the detection of molars and premolars…

Out-of-Band Signaling Scheme for High Speed Wireless LANs

2007

In recent years, the physical layer data rate provided by 802.11 Wireless LANs has dramatically increased thanks to significant advances in the modulation and coding techniques employed. However, previous studies show that the 802.11 MAC operation, namely the distributed coordination function (DCF), represents a limiting factor: the throughput efficiency drops as the channel bit rate increases, and a throughput upper limit does indeed exist when the channel bit rate goes to infinite high. These findings indicate that the performance of the DCF protocol will not be efficiently improved by merely increasing the channel bit rate. This paper shows that the DCF performance may significantly bene…