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https://www.readbyqxmd.com/read/28214469/cost-benefit-analysis-of-chlamydia-trachomatis-screening-in-pregnant-women-in-a-high-burden-setting-in-the-united-states
#1
Jared Ditkowsky, Khushal H Shah, Margaret R Hammerschlag, Stephan Kohlhoff, Tamar A Smith-Norowitz
BACKGROUND: Chlamydia trachomatis is the most common bacterial sexually transmitted infection (STI) in the United States (U.S.) [1] and remains a major public health problem. We determined the cost- benefit of screening all pregnant women aged 15-24 for Chlamydia trachomatis infection compared with no screening. METHODS: We developed a decision analysis model to estimate costs and health-related effects of screening pregnant women for C. trachomatis in a high burden setting (Brooklyn, NY)...
February 18, 2017: BMC Infectious Diseases
https://www.readbyqxmd.com/read/28213910/the-virtual-dental-home-a-critique
#2
Jay W Friedman, David A Nash, Kavita R Mathu-Muju
The Virtual Dental Home is a concept of the Pacific Center for Special Care of the Arthur A. Dugoni School of Dentistry in San Francisco. It is designed to improve access to dental care for underserved populations, specifically children and institutionalized adults. This article describes the development and implementation of the Virtual Dental Home, subsequently critiquing the concept. The criteria for a dental home are not met by the program. It is the equivalent of a traditional public oral health prevention and screening program, with the additional dimension of allowing dental hygienists and assistants to place interim glass ionomer restorations in dental cavities...
February 18, 2017: Journal of Public Health Dentistry
https://www.readbyqxmd.com/read/28211881/a-technician-delivered-virtual-clinic-for-triaging-low-risk-glaucoma-referrals
#3
A Kotecha, J Brookes, P J Foster
PurposeThe purpose of this study is to describe the outcomes of a technician-delivered glaucoma referral triaging service with 'virtual review' of resultant data by a consultant ophthalmologist.Patients and methodsThe Glaucoma Screening Clinic reviewed new optometrist or GP-initiated glaucoma suspect referrals into a specialist ophthalmic hospital. Patients underwent testing by three ophthalmic technicians in a dedicated clinical facility. Data were reviewed at a different time and date by a consultant glaucoma ophthalmologist...
February 17, 2017: Eye
https://www.readbyqxmd.com/read/28211580/inhibition-of-pde5a1-guanosine-cyclic-monophosphate-cgmp-hydrolysing-activity-by-sildenafil-analogues-that-inhibit-cellular-cgmp-efflux
#4
Anna Subbotina, Aina W Ravna, Roy A Lysaa, Ruben Abagyan, Ryszard Bugno, Georg Sager
OBJECTIVES: To determine the ability of 11 sildenafil analogues to discriminate between cyclic nucleotide phosphodiesterases (cnPDEs) and to characterise their inhibitory potencies (Ki values) of PDE5A1-dependent guanosine cyclic monophosphate (cGMP) hydrolysis. METHODS: Sildenafil analogues were identified by virtual ligand screening (VLS) and screened for their ability to inhibit adenosine cyclic monophosphate (cAMP) hydrolysis by PDE1A1, PDE1B1, PDE2A1, PDE3A, PDE10A1 and PDE10A2, and cGMP hydrolysis by PDE5A, PDE6C, PDE9A2 for a low (1 nm) and high concentration (10 μm)...
February 17, 2017: Journal of Pharmacy and Pharmacology
https://www.readbyqxmd.com/read/28207264/steering-orbital-optimization-out-of-local-minima-and-saddle-points-toward-lower-energy
#5
Alain C Vaucher, Markus Reiher
The general procedure underlying Hartree-Fock and Kohn-Sham density functional theory calculations consists in optimizing orbitals for a self-consistent solution of the Roothaan-Hall equations in an iterative process. It is often ignored that multiple self-consistent solutions can exist, several of which may correspond to minima of the energy functional. In addition to the difficulty sometimes encountered to converge the calculation to a self-consistent solution, one must ensure that the correct self-consistent solution was found, typically the one with the lowest electronic energy...
February 16, 2017: Journal of Chemical Theory and Computation
https://www.readbyqxmd.com/read/28203291/the-power-metric-a-new-statistically-robust-enrichment-type-metric-for-virtual-screening-applications-with-early-recovery-capability
#6
Julio Cesar Dias Lopes, Fábio Mendes Dos Santos, Andrelly Martins-José, Koen Augustyns, Hans De Winter
A new metric for the evaluation of model performance in the field of virtual screening and quantitative structure-activity relationship applications is described. This metric has been termed the power metric and is defined as the fraction of the true positive rate divided by the sum of the true positive and false positive rates, for a given cutoff threshold. The performance of this metric is compared with alternative metrics such as the enrichment factor, the relative enrichment factor, the receiver operating curve enrichment factor, the correct classification rate, Matthews correlation coefficient and Cohen's kappa coefficient...
2017: Journal of Cheminformatics
https://www.readbyqxmd.com/read/28198152/discovery-of-cdc25a-lead-inhibitors-with-novel-chemotype-by-virtual-screening-application-of-pharmacophore-modeling-based-on-training-set-with-unique-limited-components
#7
Yushu Ge, Qianqian Han, Wenxiu Duan, Jiaqi Zhang, Kai Chen, Jiajia Wan, Yi Liu, Dan Liu
Cdc25 phosphatase has been studied as an attractive target for cancer therapy. Multiple pharmacophore models with unique core features of classic quinone inhibitors and novel inhibitors were used to discover novel lead inhibitor. 21 compounds with qualified physical properties were screened out from Maybridge hitfinderTM database containing 14400 compounds by pharmacophore models. 4 compounds inhibit the Cdc25A activity more than 50% at concentration of 100 μM. Among them, compound KM10389 (N-(2-((furan-2-ylmethyl)thio)ethyl)-2-((4-hydroxy-6-propylpyrimidin-2-yl)thio)acetamide) shows high enzyme inhibition activity with IC₅₀ of 7...
February 14, 2017: ChemMedChem
https://www.readbyqxmd.com/read/28197631/repositioning-of-amprenavir-as-a-novel-extracellular-signal-regulated-kinase-2-inhibitor-and-apoptosis-inducer-in-mcf-7-human-breast-cancer
#8
Wenchun Jiang, Xin Li, Tongyu Li, Hailian Wang, Wei Shi, Ping Qi, Chunyang Li, Jie Chen, Jinku Bao, Guodong Huang, Yi Wang
Computational drug repositioning by virtually screening existing drugs for additional therapeutic usage could efficiently accelerate anticancer drug discovery. Herein, a library of 1447 Food and Drug Administration (FDA)-approved small molecule drugs was screened in silico for inhibitors of extracellular signal-regulated kinase 2 (ERK2). Then, in vitro kinase assay demonstrated amprenavir, a HIV-1 protease inhibitor, as a potential kinase inhibitor of ERK2. The in vivo kinase assay indicated that amprenavir could inhibit ERK2-mediated phosphorylation of BimEL at Ser69...
March 2017: International Journal of Oncology
https://www.readbyqxmd.com/read/28197415/pharmacoinformatics-adaptive-evolution-and-elucidation-of-six-novel-compounds-for-schizophrenia-treatment-by-targeting-daoa-g72-isoforms
#9
Sheikh Arslan Sehgal
Studies on Schizophrenia so far reveal a complex picture of neurological malfunctioning reported to be strongly associated with DAOA. Detailed sequence analyses proved DAOA as a primate specific gene having conserved gene desert region on both upstream and downstream region. The analyses of 10 MB chromosomal region of primates, birds, rodents, and reptiles having DAOA evidenced the conserved part in primates and in the rest of species, while DAOA is only present in primates. DAOA has four isoforms having one interaction partner DAO...
2017: BioMed Research International
https://www.readbyqxmd.com/read/28196458/service-use-in-the-month-and-year-prior-to-suicide-among-adults-enrolled-in-ohio-medicaid
#10
Cynthia A Fontanella, Lynn A Warner, Danielle L Hiance-Steelesmith, Helen Anne Sweeney, Jeffrey A Bridge, Richard McKeon, John V Campo
OBJECTIVES: The purpose of this study was to inform suicide prevention efforts by estimating the incidence of suicide among adult Medicaid enrollees and describing clinical profiles and service utilization patterns among decedents. METHODS: Death certificate data for adults (N=1,338) ages 19 to 65 who died by suicide between January 1, 2008, and December 31, 2013, were linked with Ohio Medicaid data. RESULTS: The suicide rate was 18.9 deaths per 100,000 Ohio Medicaid enrollees...
February 15, 2017: Psychiatric Services: a Journal of the American Psychiatric Association
https://www.readbyqxmd.com/read/28196116/the-scoring-bias-in-reverse-docking-and-the-score-normalization-strategy-to-improve-success-rate-of-target-fishing
#11
Qiyao Luo, Liang Zhao, Jianxing Hu, Hongwei Jin, Zhenming Liu, Liangren Zhang
Target fishing often relies on the use of reverse docking to identify potential target proteins of ligands from protein database. The limitation of reverse docking is the accuracy of current scoring funtions used to distinguish true target from non-target proteins. Many contemporary scoring functions are designed for the virtual screening of small molecules without special optimization for reverse docking, which would be easily influenced by the properties of protein pockets, resulting in scoring bias to the proteins with certain properties...
2017: PloS One
https://www.readbyqxmd.com/read/28193552/rational-design-and-synthesis-of-some-ppar-%C3%AE-agonists-substituted-benzylideneamino-benzylidene-thiazolidine-2-4-diones
#12
Santosh S Chhajed, Shital Chaskar, Sanjay K Kshirsagar, G M Animeshchandra Haldar, Debarshi Kar Mahapatra
The peroxisome proliferator activator receptor-γ (PPAR-γ) remained the most successful target for management of diabetes mellitus. The present work endeavors rational designing of some novel PPAR-γ agonists bearing benzylideneamino-benzylidene-thiazolidine-2,4-dione scaffold. The research involved virtual screening of 37 different molecules by molecular docking studies performed by Molecular Design Suite (MDS) into the ligand binding domain of PPAR-γ receptor to explore the binding affinity and conformations of the molecules...
February 7, 2017: Computational Biology and Chemistry
https://www.readbyqxmd.com/read/28191946/in-search-of-novel-cdk8-inhibitors-by-virtual-screening
#13
Malika Kumarasiri, Theodosia Teo, Mingfeng Yu, Stephen Philip, Sunita K C Basnet, Hugo Albrecht, Matthew J Sykes, Peng Wang, Shudong Wang
Aberrant activity of cyclin-dependent kinase (CDK) 8 is implicated in various cancers. While CDK8-targeting anticancer drugs are highly sought-after, no CDK8 inhibitor has yet reached clinical trials. Herein a large library of drug-like molecules was computationally screened using two complementary cascades to identify potential CDK8 inhibitors. Thirty-three hits were identified to inhibit CDK8 and seven of them were active against colorectal cancer cell lines. Finally, the primary target was confirmed using three promising hits...
February 16, 2017: Journal of Chemical Information and Modeling
https://www.readbyqxmd.com/read/28186913/a-stochastic-spiking-neural-network-for-virtual-screening
#14
A Morro, V Canals, A Oliver, M L Alomar, F Galan-Prado, P J Ballester, J L Rossello
Virtual screening (VS) has become a key computational tool in early drug design and screening performance is of high relevance due to the large volume of data that must be processed to identify molecules with the sought activity-related pattern. At the same time, the hardware implementations of spiking neural networks (SNNs) arise as an emerging computing technique that can be applied to parallelize processes that normally present a high cost in terms of computing time and power. Consequently, SNN represents an attractive alternative to perform time-consuming processing tasks, such as VS...
February 7, 2017: IEEE Transactions on Neural Networks and Learning Systems
https://www.readbyqxmd.com/read/28185054/identification-of-new-lead-molecules-against-ube2nl-enzyme-for-cancer-therapy
#15
Vishwanath Ramatenki, Ramakrishna Dumpati, Rajender Vadija, Santhiprada Vellanki, Sarita Rajender Potlapally, Rohini Rondla, Uma Vuruputuri
Cancer is characterized by abnormal growth of cells. Targeting ubiquitin proteins in the discovery of new anticancer therapeutics is an attractive strategy. The present study uses the structure-based drug discovery methods to identify new lead structures, which are selective to the putative ubiquitin-conjugating enzyme E2N-like (UBE2NL). The 3D structure of the UBE2NL was evaluated using homology modeling techniques. The model was validated using standard in silico methods. The hydrophobic pocket of UBE2NL that aids in binding with its natural receptor ubiquitin-conjugating enzyme E2 variant (UBE2V) was identified through protein-protein docking study...
February 9, 2017: Applied Biochemistry and Biotechnology
https://www.readbyqxmd.com/read/28182403/forging-the-basis-for-developing-protein-ligand-interaction-scoring-functions
#16
Zhihai Liu, Minyi Su, Li Han, Jie Liu, Qifan Yang, Yan Li, Renxiao Wang
In structure-based drug design, scoring functions are widely used for fast evaluation of protein-ligand interactions. They are often applied in combination with molecular docking and de novo design methods. Since the early 1990s, a whole spectrum of protein-ligand interaction scoring functions have been developed. Regardless of their technical difference, scoring functions all need data sets combining protein-ligand complex structures and binding affinity data for parametrization and validation. However, data sets of this kind used to be rather limited in terms of size and quality...
February 9, 2017: Accounts of Chemical Research
https://www.readbyqxmd.com/read/28179579/designing-of-dual-inhibitors-for-gsk-3%C3%AE-and-cdk5-virtual-screening-and-in-vitro-biological-activities-study
#17
Hongbo Xie, Haixia Wen, Denan Zhang, Lei Liu, Bo Liu, Qiuqi Liu, Qing Jin, Kehui Ke, Ming Hu, Xiujie Chen
Alzheimer's disease is a multifactorial neurodegenerative disorder with many drug targets contributing to its etiology. Despite the devastating effects of this disease, therapeutic methods for treating Alzheimer's disease remain limited. The multifactorial nature of Alzheimer's disease strongly supports a multi-target rationale as a drug design strategy. Glycogen synthase kinase-3 beta and cyclin-dependent kinase 5 have been identified as being involved in the pathological hyperphosphorylation of tau proteins, which leads to the formation of neurofibrillary tangles and causes Alzheimer's disease...
February 4, 2017: Oncotarget
https://www.readbyqxmd.com/read/28176631/grid-based-continual-analysis-of-molecular-interior-for-drug-discovery-qsar-and-qspr
#18
A V Potemkin, M A Grishina, V A Potemkin
BACKGROUND: In 1979, R.D.Cramer and M.Milne made a first realization of the above mentioned principles attempting to compare molecules by aligning them in space and by mapping their molecular fields to a 3D grid. Further, this approach was developed as the DYLOMMS (DYnamic Lattice-Oriented Molecular Modelling System) approach. In 1984, H.Wold and S.Wold proposed the use of partial least squares (PLS) analysis, instead of principal component analysis, to correlate the field values with biological activities...
February 7, 2017: Current Drug Discovery Technologies
https://www.readbyqxmd.com/read/28174276/synergistic-antileukemic-therapies-in-notch1-induced-t-all
#19
Marta Sanchez-Martin, Alberto Ambesi-Impiombato, Yue Qin, Daniel Herranz, Mukesh Bansal, Tiziana Girardi, Elisabeth Paietta, Martin S Tallman, Jacob M Rowe, Kim De Keersmaecker, Andrea Califano, Adolfo A Ferrando
The Notch1 gene is a major oncogenic driver and therapeutic target in T-cell acute lymphoblastic leukemia (T-ALL). However, inhibition of NOTCH signaling with γ-secretase inhibitors (GSIs) has shown limited antileukemic activity in clinical trials. Here we performed an expression-based virtual screening to identify highly active antileukemic drugs that synergize with NOTCH1 inhibition in T-ALL. Among these, withaferin A demonstrated the strongest cytotoxic and GSI-synergistic antileukemic effects in vitro and in vivo...
February 7, 2017: Proceedings of the National Academy of Sciences of the United States of America
https://www.readbyqxmd.com/read/28174105/physapubescin-a-natural-withanolide-as-a-kidney-type-glutaminase-kga-inhibitor
#20
Li Cheng, Can-Rong Wu, Li-Han Zhu, Hua Li, Li-Xia Chen
Kidney-type glutaminase (KGA) is over expressed in many kinds of cancers that converts glutamine to glutamate for supplying energy, and has become an object for targeted cancer therapy. The structure-based virtual ligand screening identified physapubescin, a withanolide purified from Physalis pubescens L., as a possible inhibitor of KGA with low binding energy. Enzyme inhibition experiments and cell-based assays further confirmed its inhibitory effects on KGA activity, suggesting potential applications of physapubescin and its derivatives as KGA inhibitors...
January 21, 2017: Bioorganic & Medicinal Chemistry Letters
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