Search results for "Libraries"
showing 10 items of 255 documents
Rejoinder: Bayesian Checking of the Second Levels of Hierarchical Models
2008
Rejoinder: Bayesian Checking of the Second Levels of Hierarchical Models [arXiv:0802.0743]
Antiproliferative agents that interfere with the cell cycle at the G(1)-->S transition: further development and characterization of a small library o…
2008
In this continuation of our research on derivatives containing the stilbene privileged structure or that are derived from it, we report the results of further studies carried out on the previously initiated collection of compounds. We used a parallel synthetic approach to rapidly obtain small sets of compounds and started the annotation of the library in progress by calculating some physicochemical properties to be eventually correlated with biological activities. A pharmacophore for the antiproliferative activity was also built to summarize the features of the library. We evaluated the antiproliferative and pro-apoptotic activities of all compounds as well as the cell-cycle effects of some…
Molecular topology applied to the discovery of 1-benzyl-2-(3-fluorophenyl)-4-hydroxy-3-(3-phenylpropanoyl)-2H-pyrrole-5-one as a non-ligand-binding-p…
2014
We report the discovery of 1-benzyl-2-(3- fluorophenyl)-4-hydroxy-3-(3-phenylpropanoyl)-2H-pyrrole- 5-one as a novel non-ligand binding pocket (non-LBP) antagonist of the androgen receptor (AR) through the application of molecular topology techniques. This compound, validated through time-resolved fluorescence resonance energy transfer and fluorescence polarization biological assays, provides the basis for lead optimization and structure−activity relationship analysis of a new series of non-LBP AR antagonists. Induced-fit docking and molecular dynamics studies have been performed to establish a consistent hypothesis for the interaction of the new active molecule on the AR surface. Refereed/…
Optimal Resource Discovery Paths of Gnutella2
2008
This paper shows that the performance of peer-to-peer resource discovery algorithms is upper bounded by a k-Steiner minimum tree and proposes an algorithm locating near-optimal query paths for the peer-to-peer resource discovery problem. Global knowledge of the topology and the resources from the peer-to-peer network are required as an input to the algorithm. The algorithm provides an objective measure for defining how good local search algorithms are. The performance is evaluated in simulated peer-to-peer scenarios and in the measured Gnutella2 P2P network topology with four local search algorithms: breadth-first search, self-avoiding random walker, highest degree search and Dynamic Query …
Discovery and validation of small-molecule heat-shock protein 90 inhibitors through multimodality molecular imaging in living subjects.
2012
Up-regulation of the folding machinery of the heat-shock protein 90 (Hsp90) chaperone protein is crucial for cancer progression. The two Hsp90 isoforms (α and β) play different roles in response to chemotherapy. To identify isoform-selective inhibitors of Hsp90(α/β)/cochaperone p23 interactions, we developed a dual-luciferase (Renilla and Firefly) reporter system for high-throughput screening (HTS) and monitoring the efficacy of Hsp90 inhibitors in cell culture and live mice. HTS of a 30,176 small-molecule chemical library in cell culture identified a compound, N -(5-methylisoxazol-3-yl)-2-[4-(thiophen-2-yl)-6-(trifluoromethyl)pyrimidin-2-ylthio]acetamide (CP9), that binds to Hsp90(α/β) an…
Measurement of the charge asymmetry in top quark pair production in pp collisions at root s=7 TeV using the ATLAS detector
2012
A measurement of the top-antitop production charge asymmetry A[subscript C] is presented using data corresponding to an integrated luminosity of 1.04 fb[superscript −1] of pp collisions at s√=7 TeV collected by the ATLAS detector at the LHC. Events are selected with a single lepton (electron or muon), missing transverse momentum and at least four jets of which at least one jet is identified as coming from a b-quark. A kinematic fit is used to reconstruct the t[bar over t] event topology. After background subtraction, a Bayesian unfolding procedure is performed to correct for acceptance and detector effects. The measured value of A[subscript C] is A[subscript C]=−0.019±0.028 (stat.)±0.024 (s…
Combined Forward-Backward Asymmetry Measurements in Top-Antitop Quark Production at the Tevatron
2018
The CDF and D0 experiments at the Fermilab Tevatron have measured the asymmetry between yields of forward- and backward-produced top and antitop quarks based on their rapidity difference and the asymmetry between their decay leptons. These measurements use the full data sets collected in proton-antiproton collisions at a center-of-mass energy of √s=1.96 TeV. We report the results of combinations of the inclusive asymmetries and their differential dependencies on relevant kinematic quantities. The combined inclusive asymmetry is At¯tFB=0.128±0.025. The combined inclusive and differential asymmetries are consistent with recent standard model predictions.
Elucidating the aryl hydrocarbon receptor antagonism from a chemical-structural perspective.
2020
The aryl hydrocarbon receptor (AhR) plays an important role in several biological processes such as reproduction, immunity and homoeostasis. However, little is known on the chemical-structural and physicochemical features that influence the activity of AhR antagonistic modulators. In the present report, in vitro AhR antagonistic activity evaluations, based on a chemical-activated luciferase gene expression (AhR-CALUX) bioassay, and an extensive literature review were performed with the aim of constructing a structurally diverse database of contaminants and potentially toxic chemicals. Subsequently, QSAR models based on Linear Discriminant Analysis and Logistic Regression, as well as two tox…
SIMURG, patrimonio digitalizado del CSIC para la historia de la ciencia
2022
III Jornadas de Gestión del Patrimonio Bibliográfico, Valencia, 26 y 27 de mayo de 2022.
Identification and optimization of small molecule antagonists of vasoactive intestinal peptide receptor-1 (VIPR1).
2012
Identification, synthesis and structure-activity relationship of small-molecule VIPR1 antagonists encompassing two chemical series are described.