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https://www.readbyqxmd.com/read/28528461/novel-imaging-using-a-touchless-display-for-computer-assisted-hepato-biliary-surgery
#1
Yukio Oshiro, Kenoki Ohuchida, Toshiyuki Okada, Makoto Hashizume, Nobuhiro Ohkohchi
PURPOSE: We developed a touchless display system that allows the user to control the medical imaging software via hand gestures in the air. We conducted this study to verify the effectiveness of this novel touchless display system as a tool for assisting with surgical imaging. METHODS: The patient's computed tomography (CT) data are generally observed on a display during surgery. The "Dr. aeroTAP" touchless display system was developed to generate virtual mouse events based on the position of one hand...
May 20, 2017: Surgery Today
https://www.readbyqxmd.com/read/28528024/structure-diverse-phylomer-libraries-as-a-rich-source-of-bioactive-hits-from-phenotypic-and-target-directed-screens-against-intracellular-proteins
#2
REVIEW
Paul M Watt, Nadia Milech, Shane R Stone
Phylomers are peptides derived from biodiverse protein fragments. Genetically encoded Phylomer libraries have been constructed, containing hundreds of billions of peptides derived from virtually all of the few thousand fold families found in the protein universe. They offer a rich source of high quality hits against diverse target sequences and have been used for three main purposes: firstly, to identify and validate targets in phenotypic screens; secondly, to block protein interactions with nanomolar potency binding affinities; thirdly as a source of more efficient cell penetrating peptides for the delivery of a wide range of biologics...
May 18, 2017: Current Opinion in Chemical Biology
https://www.readbyqxmd.com/read/28526475/identification-and-preliminary-structure-activity-relationships-of-1-indanone-derivatives-as-novel-indoleamine-2-3-dioxygenase-1-ido1-inhibitors
#3
Dingding Gao, Yingxia Li
Indoleamine 2,3-dioxygenase 1 (IDO1) plays a vital role in the catabolism of tryptophan along with the kynurenine pathway which is involved in many human diseases including cancer, Alzheimer's disease, etc. In this study, compound 1 bearing a 1-Indanone scaffold was identified as a novel IDO1 inhibitor by structure-based virtual screening, with moderate to good enzymatic and cellular inhibitory activities. Also, surface plasmon resonance analysis validated the direct interaction between compound 1 and IDO1 protein...
May 10, 2017: Bioorganic & Medicinal Chemistry
https://www.readbyqxmd.com/read/28525268/rational-design-of-novel-allosteric-dihydrofolate-reductase-inhibitors-showing-antibacterial-effects-on-drug-resistant-e-coli-escape-variants
#4
Bharath Srinivasan, João V Rodrigues, Sam Tonddast-Navaei, Eugene Shakhnovich, Jeffrey Skolnick
In drug-discovery, systematic variations of substituents on a common scaffold and bioisosteric replacements are often used to generate diversity and obtain molecules with better biological effects. However, this could saturate the small-molecule diversity pool resulting in drug-resistance. On the other hand, conventional drug-discovery relies on targeting known pockets on protein surfaces leading to drug resistance by mutations of critical pocket residues. Here, we present a two-pronged strategy of designing novel drugs that target unique pockets on a protein's surface to overcome the above problems...
May 19, 2017: ACS Chemical Biology
https://www.readbyqxmd.com/read/28523625/identification-of-a-novel-putative-inhibitor-of-the-plasmodium-falciparum-purine-nucleoside-phosphorylase-exploring-the-purine-salvage-pathway-to-design-new-antimalarial-drugs
#5
Luciano Porto Kagami, Gustavo Machado das Neves, Ricardo Pereira Rodrigues, Vinicius Barreto da Silva, Vera Lucia Eifler-Lima, Daniel Fábio Kawano
Malaria, a tropical parasitic disease caused by Plasmodium spp., continues to place a heavy social burden, with almost 200 million cases and more than 580,000 deaths per year. Plasmodium falciparum purine nucleoside phosphorylase (PfPNP) can be targeted for antimalarial drug design since its inhibition kills malaria parasites both in vitro and in vivo. Although the currently known inhibitors of PfPNP, immucillins, are orally available and of low toxicity to animals and humans, to the best of our knowledge, none of these compounds has entered clinical trials for the treatment of malaria...
May 18, 2017: Molecular Diversity
https://www.readbyqxmd.com/read/28520140/towards-the-identification-of-novel-breast-cancer-inhibitors-specific-for-gper-expressing-cells
#6
Francescsa Aiello, Gabriele Carullo, Francesca Giordano, Elena Spina, Alessandra Nigro, Antonio Garofalo, Sabrina Tassini, Gabriele Costantino, Paolo Vincetti, Agostino Bruno, Marco Radi
Together with ERα/β, GPER (G protein-coupled estrogen receptor) mediates important pathophysiological signaling pathways induced by estrogens and is currently regarded as a promising target for ER-negative and triple-negative breast cancer. Only a few selective GPER modulators have been reported to date and their use in cancer cell lines has often led to contradictory results. Here we report the application of virtual screening and cell-based studies for the identification of new chemical scaffolds with a specific anti-proliferative effect against GPER-expressing breast cancer cell lines...
May 18, 2017: ChemMedChem
https://www.readbyqxmd.com/read/28518066/scaled-anatomical-model-creation-of-biomedical-tomographic-imaging-data-and-associated-labels-for-subsequent-sub-surface-laser-engraving-ssle-of-glass-crystals
#7
Aislinn M Betts, Matthew T McGoldrick, Christopher R Dethlefs, Justin Piotrowicz, Tony Van Avermaete, Jeff Maki, Steve Gerstler, W M Leevy
Biomedical imaging modalities like computed tomography (CT) and magnetic resonance (MR) provide excellent platforms for collecting three-dimensional data sets of patient or specimen anatomy in clinical or preclinical settings. However, the use of a virtual, on-screen display limits the ability of these tomographic images to fully convey the anatomical information embedded within. One solution is to interface a biomedical imaging data set with 3D printing technology to generate a physical replica. Here we detail a complementary method to visualize tomographic imaging data with a hand-held model: Sub Surface Laser Engraving (SSLE) of crystal glass...
April 25, 2017: Journal of Visualized Experiments: JoVE
https://www.readbyqxmd.com/read/28514530/curious-thoughtful-and-affirmative-young-children-s-meanings-of-participation-in-healthcare-situations-when-using-an-interactive-communication-tool
#8
Anna Stålberg, Anette Sandberg, Thomas Larsson, Imelda Coyne, Maja Söderbäck
AIM: to describe young children's demonstrated participation in healthcare situations while using an interactive communication tool. BACKGROUND: participation is a multidimensional concept influenced by situational and contextual issues. In child participation, verbal and non-verbal communicative expressions are of interest, as both demonstrate the child's perspective. Children have a right to participate in all situations that matter to them, for instance healthcare situations...
May 17, 2017: Journal of Clinical Nursing
https://www.readbyqxmd.com/read/28512024/repurposing-of-proton-pump-inhibitors-as-first-identified-small-molecule-inhibitors-of-endo-%C3%AE-n-acetylglucosaminidase-engase-for-the-treatment-of-ngly1-deficiency-a-rare-genetic-disease
#9
Yiling Bi, Matthew Might, Hariprasad Vankayalapati, Balagurunathan Kuberan
N-Glycanase deficiency, or NGLY1 deficiency, is an extremely rare human genetic disease. N-Glycanase, encoded by the gene NGLY1, is an important enzyme involved in protein deglycosylation of misfolded proteins. Deglycosylation of misfolded proteins precedes the endoplasmic reticulum (ER)-associated degradation (ERAD) process. NGLY1 patients produce little or no N-glycanase (Ngly1), and the symptoms include global developmental delay, frequent seizures, complex hyperkinetic movement disorder, difficulty in swallowing/aspiration, liver dysfunction, and a lack of tears...
May 5, 2017: Bioorganic & Medicinal Chemistry Letters
https://www.readbyqxmd.com/read/28511066/deep-image-mining-for-diabetic-retinopathy-screening
#10
Gwenolé Quellec, Katia Charrière, Yassine Boudi, Béatrice Cochener, Mathieu Lamard
Deep learning is quickly becoming the leading methodology for medical image analysis. Given a large medical archive, where each image is associated with a diagnosis, efficient pathology detectors or classifiers can be trained with virtually no expert knowledge about the target pathologies. However, deep learning algorithms, including the popular ConvNets, are black boxes: little is known about the local patterns analyzed by ConvNets to make a decision at the image level. A solution is proposed in this paper to create heatmaps showing which pixels in images play a role in the image-level predictions...
April 28, 2017: Medical Image Analysis
https://www.readbyqxmd.com/read/28511009/the-development-of-target-specific-pose-filter-ensembles-to-boost-ligand-enrichment-for-structure-based-virtual-screening
#11
Jie Xia, Jui-Hua Hsieh, Huabin Hu, Song Wu, Xiang Simon Wang
Structure-based virtual screening (SBVS) has become an indispensable technique for hit identification at the early stage of drug discovery. However, the accuracy of current scoring functions is not high enough to confer success to every targets thus remains to be improved. Precedently, we developed binary pose filter (PF) using knowledge derived from the protein-ligand interface of single X-ray structure of specific target. This novel approach had been validated as an effective way to improve ligand enrichment...
May 16, 2017: Journal of Chemical Information and Modeling
https://www.readbyqxmd.com/read/28508374/autodock-and-autodocktools-for-protein-ligand-docking-beta-site-amyloid-precursor-protein-cleaving-enzyme-1-bace1-as-a-case-study
#12
Nehme El-Hachem, Benjamin Haibe-Kains, Athar Khalil, Firas H Kobeissy, Georges Nemer
Computational docking and scoring techniques have revolutionized structural bioinformatics by providing unprecedented insights on key aspects of ligand-receptor interaction. Docking is used for optimizing known drugs and for identifying novel binders by predicting their binding mode and affinity. AutoDock and AutoDockTools are free of charge techniques that have been extensively cited in the literature as essential tools in structure-based drug design. Moreover, these methods are fast enough to permit virtual screening of ligand libraries containing tens of thousands of compounds...
2017: Methods in Molecular Biology
https://www.readbyqxmd.com/read/28506753/phenylbenzenesulfonates-and-sulfonamides-as-17%C3%AE-hydroxysteroid-dehydrogenase-type-2-inhibitors-synthesis-and-sar-analysis
#13
Anna Vuorinen, Roger T Engeli, Susanne Leugger, Christoph R Kreutz, Daniela Schuster, Alex Odermatt, Barbara Matuszczak
17β-Hydroxysteroid dehydrogenase type 2 (17β-HSD2) converts the potent estrogen estradiol into the weakly active keto form estrone. Because of its expression in bone, inhibition of 17β-HSD2 provides an attractive strategy for the treatment of osteoporosis, a condition that is often caused by a decrease of the active sex steroids. Currently, there are no drugs on the market targeting 17β-HSD2, but in multiple studies, synthesis and biological evaluation of promising 17β-HSD2 inhibitors have been reported...
May 4, 2017: Bioorganic & Medicinal Chemistry Letters
https://www.readbyqxmd.com/read/28501420/manipulation-of-visual-information-affects-control-strategy-during-a-visuomotor-tracking-task
#14
Paulina J M Bank, Lucas R M Dobbe, Carel G M Meskers, Jurriaan H de Groot, Erwin de Vlugt
Proper understanding of motor control requires insight into the extent and manner in which task performance and control strategy are influenced by various aspects of visual information. We therefore systematically manipulated the visual presentation (i.e., scaling factor and optical flow density) of a visuomotor tracking task without changing the task itself, and investigated the effect on performance, effort, motor control strategy (i.e., anticipatory or corrective steering) and underlying neuromechanical parameters (i...
May 10, 2017: Behavioural Brain Research
https://www.readbyqxmd.com/read/28499888/almeria-spatial-memory-recognition-test-asmrt-gender-differences-emerged-in-a-new-passive-spatial-task
#15
Laura Tascón, Luis Miguel García-Moreno, Jose Manuel Cimadevilla
Many different human spatial memory tasks were developed in the last two decades. Virtual reality based tasks make possible developing different scenarios and situations to assess spatial orientation but sometimes these tasks are complex for specific populations like children and older-adults. A new spatial task with a very limited technological requirement was developed in this study. It demanded the use of spatial memory for an accurate solution. It also proved to be sensitive to gender differences, with men outperforming women under high specific difficulty levels...
May 9, 2017: Neuroscience Letters
https://www.readbyqxmd.com/read/28499269/identification-of-novel-serotonin-reuptake-inhibitors-targeting-central-and-allosteric-binding-sites-a-virtual-screening-and-molecular-dynamics-simulations-study
#16
Ismail Erol, Busecan Aksoydan, Isik Kantarcioglu, Ramin E Salmas, Serdar Durdagi
The serotonin (5-hydroxytryptamine, 5HT) transporter (SERT) is a member of neurotransmitter sodium symporter (NSS) family, which maintains neurotransmitter by reuptaking 5HT into synapses. Decrease in serotonin concentrations in synaptic clefts have been reported to cause psychological and neurological disorders. Therefore, inhibition of SERT is a potent strategy for the treatment of related diseases such as depression. In this study, approximately 260,000 small molecules from an available chemical database have been virtually screened both at central and allosteric binding sites of SERT to identify potent novel candidate SERT inhibitors...
March 22, 2017: Journal of Molecular Graphics & Modelling
https://www.readbyqxmd.com/read/28499268/first-universal-pharmacophore-model-for-herg1-k-channel-activators-acther
#17
Serdar Durdagi, Ismail Erol, Ramin Ekhteiari Salmas, Matthew Patterson, Sergei Y Noskov
The intra-cavitary drug blockade of hERG1 channel has been extensively studied, both experimentally and theoretically. Structurally diverse ligands inadvertently block the hERG1 K(+) channel currents lead to drug induced Long QT Syndrome (LQTS). Accordingly, designing either hERG1 channel openers or current activators, with the potential to target other binding pockets of the channel, has been introduced as a viable approach in modern anti-arrhythmia drug development. However, reports and investigations on the molecular mechanisms underlying activators binding to the hERG1 channel remain sparse and the overall molecular design principles are largely unknown...
April 5, 2017: Journal of Molecular Graphics & Modelling
https://www.readbyqxmd.com/read/28498812/structure-based-discovery-of-clomifene-as-a-potent-inhibitor-of-cancer-associated-mutant-idh1
#18
Mengzhu Zheng, Weiguang Sun, Suyu Gao, Shanshan Luan, Dan Li, Renqi Chen, Qian Zhang, Lixia Chen, Jiangeng Huang, Hua Li
Isocitrate dehydrogenase (IDH) plays an indispensable role in the tricarboxylic acid cycle, and IDH mutations are present in nearly 75% of glioma and 20% of acute myeloid leukemia. One IDH1R132H inhibitor (clomifene citrate) was found by virtual screening method, which can selectively suppress mutant enzyme activities in vitro and in vivo with a dose-dependent manner. The molecular docking indicated that clomifene occupied the allosteric site of the mutant IDH1. Enzymatic kinetics also demonstrated that clomifene inhibited mutant enzyme in a non-competitive manner...
April 27, 2017: Oncotarget
https://www.readbyqxmd.com/read/28497129/molecular-modeling-of-the-ahr-structure-and-interactions-can-shed-light-on-ligand-dependent-activation-and-transformation-mechanisms
#19
Laura Bonati, Dario Corrada, Sara Giani Tagliabue, Stefano Motta
Molecular modeling has given important contributions to elucidation of the main stages in the AhR signal transduction pathway. Despite the lack of experimentally determined structures of the AhR functional domains, information derived from homologous systems has been exploited for modeling their structure and interactions. Homology models of the AhR PASB domain have provided information on the binding cavity and contributed to elucidate species-specific differences in ligand binding. Molecular Docking simulations of the ligand binding process have given insights into differences in binding of diverse agonists, antagonists, and selective AhR modulators, and their application to virtual screening of large databases of compounds have allowed identification of novel AhR ligands...
February 2017: Current Opinion in Toxicology
https://www.readbyqxmd.com/read/28496334/erratum-lead-identification-for-the-k-ras-protein-virtual-screening-and-combinatorial-fragment-based-approaches-corrigendum
#20
(no author information available yet)
[This corrects the article on p. 2575 in vol. 9, PMID: 27217775.].
2017: OncoTargets and Therapy
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