当前位置： SCI文献检索 > COMBINATORIAL CHEMISTRY & HIGH THROUGHPUT SCREENING期刊下所有文献 > Hadoop-MCC: Efficient Multiple Compound Comparison Algorithm Using Hadoop.

Hadoop-MCC: Efficient Multiple Compound Comparison Algorithm Using Hadoop.

Abstract：

AIM AND OBJECTIVE:In the past decade, the drug design technologies have been improved enormously. The computer-aided drug design (CADD) has played an important role in analysis and prediction in drug development, which makes the procedure more economical and efficient. However, computation with big data, such as ZINC containing more than 60 million compounds data and GDB-13 with more than 930 million small molecules, is a noticeable issue of time-consuming problem. Therefore, we propose a novel heterogeneous high performance computing method, named as Hadoop-MCC, integrating Hadoop and GPU, to copy with big chemical structure data efficiently. MATERIALS AND METHODS:Hadoop-MCC gains the high availability and fault tolerance from Hadoop, as Hadoop is used to scatter input data to GPU devices and gather the results from GPU devices. Hadoop framework adopts mapper/reducer computation model. In the proposed method, mappers response for fetching SMILES data segments and perform LINGO method on GPU, then reducers collect all comparison results produced by mappers. Due to the high availability of Hadoop, all of LINGO computational jobs on mappers can be completed, even if some of the mappers encounter problems. RESULTS:A comparison of LINGO is performed on each the GPU device in parallel. According to the experimental results, the proposed method on multiple GPU devices can achieve better computational performance than the CUDA-MCC on a single GPU device. CONCLUSION:Hadoop-MCC is able to achieve scalability, high availability, and fault tolerance granted by Hadoop, and high performance as well by integrating computational power of both of Hadoop and GPU. It has been shown that using the heterogeneous architecture as Hadoop-MCC effectively can enhance better computational performance than on a single GPU device.

journal_name

Comb Chem High Throughput Screen

journal_title

Combinatorial chemistry & high throughput screening

authors

Hua GJ,Hung CL,Tang CY

doi

10.2174/1386207321666180102120641

subject

Has Abstract

pub_date

2018-01-01 00:00:00

pages

84-92

issue

2

eissn

1386-2073

issn

1875-5402

pii

CCHTS-EPUB-87678

journal_volume

21

pub_type

杂志文章

相关文献

COMBINATORIAL CHEMISTRY & HIGH THROUGHPUT SCREENING文献大全
  • Exploration of the Potential Mechanism of Calculus Bovis in Treatment of Primary Liver Cancer by Network Pharmacology.

    abstract：AIM AND OBJECTIVE:Calculus Bovis (CB) has been employed to treat diseases for a long time. It has been identified to play significant anti-inflammatory and anti-tumor roles. However, the mechanism of treating primary liver cancer (PLC) remains to be revealed. This study aims to clarify the molecules and mechanisms of C...

    journal_title：Combinatorial chemistry & high throughput screening

    pub_type： 杂志文章

    doi：10.2174/1386207323666200808172051

    authors： Zhang Z,Zeng P,Gao W,Wu R,Deng T,Chen S,Tian X

    更新日期：2021-01-01 00:00:00

  • Metalloproteinase inhibitors for the disintegrin-like metalloproteinases ADAM10 and ADAM17 that differentially block constitutive and phorbol ester-inducible shedding of cell surface molecules.

    abstract：:The transmembrane metzinkin-proteases of the ADAM (a disintegrin and a metalloproteinase)-family ADAM10 and ADAM 17 are both implicated in the ectodomain shedding of various cell surface molecules including the IL6-receptor and the transmembrane chemokines CX3CL1 and CXCL16. These molecules are constitutively released...

    journal_title：Combinatorial chemistry & high throughput screening

    pub_type： 杂志文章,评审

    doi：10.2174/1386207053258488

    authors： Ludwig A,Hundhausen C,Lambert MH,Broadway N,Andrews RC,Bickett DM,Leesnitzer MA,Becherer JD

    更新日期：2005-03-01 00:00:00

  • Topomer CoMFA and virtual screening studies of azaindole class renin inhibitors.

    abstract：:Direct renin inhibitors (DRIs) have increasingly shown a significant advantage in the treatment of hypertension and protection of target organs. In this paper, a series of azaindole class renin inhibitors were subjected to 3D-QSAR study using Topomer CoMFA. Five kinds of splitting mode for different fragment cutting a...

    journal_title：Combinatorial chemistry & high throughput screening

    pub_type： 杂志文章

    doi：10.2174/1386207317666140107094708

    authors： Xiang Y,Song J,Zhang Z

    更新日期：2014-01-01 00:00:00

  • Gene expression analysis for high throughput screening applications.

    abstract：:To meet growing needs for high throughput gene expression profiling, we established a new automated high throughput TaqMan RT-PCR method for quantitative mRNA expression analysis. In this method, the Allegro( trade mark ) (Zymark) system conducts all sample tracking and liquid handling steps, and ABI PRISM 7900 HT (Ap...

    journal_title：Combinatorial chemistry & high throughput screening

    pub_type： 杂志文章

    doi：10.2174/138620704773120810

    authors： Pinhasov A,Mei J,Amaratunga D,Amato FA,Lu H,Kauffman J,Xin H,Brenneman DE,Johnson DL,Andrade-Gordon P,Ilyin SE

    更新日期：2004-03-01 00:00:00

  • Post-SELEX chemical optimization of a trypanosome-specific RNA aptamer.

    abstract：:African trypanosomes are the causative agent of sleeping sickness. The therapeutics used to control and treat the disease are very ineffective and thus, the development of improved drugs is urgently needed. Recently, new strategies for the design of novel trypanocidals have been put forward. Among them are techniques ...

    journal_title：Combinatorial chemistry & high throughput screening

    pub_type： 杂志文章

    doi：10.2174/138620708783398331

    authors： Adler A,Forster N,Homann M,Göringer HU

    更新日期：2008-01-01 00:00:00

  • Synthesis and Characterization of a Novel Ionic Liquid Based on N,N,N,N-tetramethylethylenediamine and its Application in the Synthesis of 1,8-dioxo-octahydro Xanthenes.

    abstract：AIM AND OBJECTIVE:In this work, we synthesized and characterized a novel Brönsted acidic ionic liquid from the reaction of N, N, N', N'-tetramethylethylenediamine with chlorosulfonic acid and explored its catalytic activity in 1, 8-dioxo-octahydroxanthenes synthesis. MATERIALS AND METHODS:Dimedone, aryl aldehydes, and...

    journal_title：Combinatorial chemistry & high throughput screening

    pub_type： 杂志文章

    doi：10.2174/1386207321666180828092546

    authors： Piralghar ZA,Hashemi MM,Ezabadi A

    更新日期：2018-01-01 00:00:00

  • A novel machine learning method for cytokine-receptor interaction prediction.

    abstract：:Most essential functions are associated with various protein-protein interactions, particularly the cytokine-receptor interaction. Knowledge of the heterogeneous network of cytokine- receptor interactions provides insights into various human physiological functions. However, only a few studies are focused on the compu...

    journal_title：Combinatorial chemistry & high throughput screening

    pub_type： 杂志文章

    doi：10.2174/1386207319666151110122621

    authors： Wei L,Zou Q,Liao M,Lu H,Zhao Y

    更新日期：2016-01-01 00:00:00

  • Extraction, Identification and Biological Activities of Saponins in Sea Cucumber Pearsonothuria graeffei.

    abstract：AIMS AND OBJECTIVES:Secondary metabolism in marine organisms produces a diversity of biologically important natural compounds that are not present in terrestrial species. Sea cucumbers belong to the invertebrate Echinodermata and are famous for their nutraceutical, medical and food values. They are known for possession...

    journal_title：Combinatorial chemistry & high throughput screening

    pub_type： 杂志文章

    doi：10.2174/1386207321666180212165448

    authors： Khattab RA,Elbandy M,Lawrence A,Paget T,Rae-Rho J,Binnaser YS,Ali I

    更新日期：2018-01-01 00:00:00

  • "In silico" design of potential anti-HIV actives using fragment descriptors.

    abstract：:Substructural Molecular Fragments (SMF) method was applied for computer-aided design of new compounds potentially possessing high anti-HIV activities: tetrahydroimidazobenzodiazepinone (TIBO) derivatives and 1-[2-hydroxyethoxy)methyl]-6-(phenylthio)thymine (HEPT) derivatives. Using available experimental data, the SMF...

    journal_title：Combinatorial chemistry & high throughput screening

    pub_type： 杂志文章

    doi：10.2174/1386207054546513

    authors： Varnek A,Solov'ev VP

    更新日期：2005-08-01 00:00:00

  • Substrate phage as a tool to identify novel substrate sequences of proteases.

    abstract：:Combinatorial phage peptide libraries have been used to identify the ligands for specific target molecules. These libraries are also useful for identification of the specific substrates of various proteases. A substrate phage library has a random peptide sequence at the N-terminus of the phage coat protein and an addi...

    journal_title：Combinatorial chemistry & high throughput screening

    pub_type： 杂志文章

    doi：10.2174/1386207013330788

    authors： Ohkubo S,Miyadera K,Sugimoto Y,Matsuo K,Wierzba K,Yamada Y

    更新日期：2001-11-01 00:00:00

  • A simple method for analyzing actives in random RNAi screens: introducing the "H Score" for hit nomination & gene prioritization.

    abstract：:Due to the numerous challenges in hit identification from random RNAi screening, we have examined current practices with a discovery of a variety of methodologies employed and published in many reports; majority of them, unfortunately, do not address the minimum associated criteria for hit nomination, as this could po...

    journal_title：Combinatorial chemistry & high throughput screening

    pub_type： 杂志文章

    doi：10.2174/138620712803519671

    authors： Bhinder B,Djaballah H

    更新日期：2012-11-01 00:00:00

  • A high throughput fluorescence polarization assay for inhibitors of the GoLoco motif/G-alpha interaction.

    abstract：:The GoLoco motif is a short Galpha-binding polypeptide sequence. It is often found in proteins that regulate cell-surface receptor signaling, such as RGS12, as well as in proteins that regulate mitotic spindle orientation and force generation during cell division, such as GPSM2/LGN. Here, we describe a high throughput...

    journal_title：Combinatorial chemistry & high throughput screening

    pub_type： 杂志文章

    doi：10.2174/138620708784534770

    authors： Kimple AJ,Yasgar A,Hughes M,Jadhav A,Willard FS,Muller RE,Austin CP,Inglese J,Ibeanu GC,Siderovski DP,Simeonov A

    更新日期：2008-06-01 00:00:00

  • Identification of Novel Antagonists for Rab38 Protein by Homology Modeling and Virtual Screening.

    abstract：BACKGROUND:The Rab family proteins are involved in membrane trafficking, cell growth and differentiation. Rab38 is implicated in the biogenesis of melanosomes that help in the synthesis, storage and transport of melanin pigments. The Rab38 protein is overexpressed at the RNA level in melanoma cancer. AIM AND OBJECTIVE...

    journal_title：Combinatorial chemistry & high throughput screening

    pub_type： 杂志文章

    doi：10.2174/1386207319666161026153237

    authors： Abdelmonsef AH,Dulapalli R,Dasari T,Padmarao LS,Mukkera T,Vuruputuri U

    更新日期：2016-01-01 00:00:00

  • Systematic Comparison of the Performance of Different 2D and 3D Ligand-Based Virtual Screening Methodologies to Discover Anticonvulsant Drugs.

    abstract：:Virtual screening encompasses a wide range of computational approaches aimed at the high-throughput, cost-efficient exploration of chemical libraries or databases to discover new bioactive compounds or novel medical indications of known drugs. Here, we have performed a systematic comparison of the performance of a lar...

    journal_title：Combinatorial chemistry & high throughput screening

    pub_type： 杂志文章

    doi：10.2174/1386207318666150305151420

    authors： Di Ianni ME,Gantner ME,Ruiz ME,Castro EA,Bruno-Blanch LE,Talevi A

    更新日期：2015-01-01 00:00:00

  • Resisting the Resistance in Cancer: Cheminformatics Studies on Short- Path Base Excision Repair Pathway Antagonists Using Supervised Learning Approaches.

    abstract：:Survival of cells and maintenance of genome depend on detection and repair of damaged DNA through intricate mechanisms. Cancer treatment relies on chemotherapy or radiation therapy that kills neoplastic cells by causing immense damage to the DNA. In many cases, escalated DNA repair mechanism leads to resistance agains...

    journal_title：Combinatorial chemistry & high throughput screening

    pub_type： 杂志文章

    doi：10.2174/1386207318666150626093648

    authors： Jain R,Jamal S,Goyal S,Wahi D,Singh A,Grover A

    更新日期：2015-01-01 00:00:00

  • An Efficient Four-Step Approach Toward Fused Triazino[1,6-a] Quinazolines.

    abstract：:Herein, we describe a simple, four-step process for the preparation of 1,2,3-triazino[1,6- a]quinazolin-13-ones. This method involves ring-opening, quinazoline-forming condensation, reduction, diazotization accompanied by rapid intramolecular cyclization in the last step afforded the desired products with structurally...

    journal_title：Combinatorial chemistry & high throughput screening

    pub_type： 杂志文章

    doi：10.2174/1386207319666160202120802

    authors： Sayahi MH,Baghersaei S,Goli F,Moghimi S,Mahdavi M,Firoozpour L,Shafiee A,Foroumadi A

    更新日期：2016-01-01 00:00:00

  • Profiling of multiple signal pathway activities by multiplexing antibody and GFP-based translocation assays.

    abstract：:Multiplexing of GFP based and immunofluorescence translocation assays enables easy acquisition of multiple readouts from the same cell in a single assay run. Immunofluorescence assays monitor translocation, phosphorylation, and up/down regulation of endogenous proteins. GFP-based assays monitor translocation of stably...

    journal_title：Combinatorial chemistry & high throughput screening

    pub_type： 杂志文章,评审

    doi：10.2174/138620708785204081

    authors： Henriksen U,Fog J,Loechel F,Praestegaard M

    更新日期：2008-08-01 00:00:00

  • Three-component green reaction of arylaldehydes, 6-amino-1,3- dimethyluracil and active methylene compounds catalyzed by Zr(HSO4)4 under solvent-free conditions.

    abstract：:A convenient one-pot, three-component reaction of aromatic aldehydes, 6-amino-1,3-dimethyluracil and active methylene compounds in the presence of Zr(HSO4)4 as a heterogeneous catalyst, under solvent-free conditions brings a very simple and highly efficient method for the preparation of pyrimido[4,5-b]quinolines, pyri...

    journal_title：Combinatorial chemistry & high throughput screening

    pub_type： 杂志文章

    doi：

    authors： Abdolmohammadi S,Balalaie S,Barari M,Rominger F

    更新日期：2013-02-01 00:00:00

  • Simultaneous determination of LogD, LogP, and pK(a) of drugs by using a reverse phase HPLC coupled with a 96-well plate auto injector.

    abstract：:For years, the physicochemical properties of drug candidates have been used to predict their in vivo pharmacokinetic behaviors. Several theories and empirical correlations have been established by various researchers with the overall goal of expediting the drug candidate selection process, with greater confidence and ...

    journal_title：Combinatorial chemistry & high throughput screening

    pub_type： 杂志文章

    doi：10.2174/138620709787581693

    authors： Chiang PC,Hu Y

    更新日期：2009-03-01 00:00:00

  • Application of QSAR Analysis and Different Quantum Chemical Calculation Methods in Activity Evaluation of Selected Fluoroquinolones.

    abstract：BACKGROUND:A set of antibiotic fluoroquinolones with confirmed antimicrobial activity were analyzed with the use of two types of quantum chemical calculation methods and quantitative structure-activity relationships (QSAR). OBJECTIVE:The purpose of this study was to demonstrate the common and differentiating character...

    journal_title：Combinatorial chemistry & high throughput screening

    pub_type： 杂志文章

    doi：10.2174/1386207321666180827105856

    authors： Kawczak P,Bober L,Bączek T

    更新日期：2018-01-01 00:00:00

  • High throughput electrophysiology with Xenopus oocytes.

    abstract：:Voltage-clamp techniques are typically used to study the plasma membrane proteins, such as ion channels and transporters that control bioelectrical signals. Many of these proteins have been cloned and can now be studied as potential targets for drug development. The two approaches most commonly used for heterologous e...

    journal_title：Combinatorial chemistry & high throughput screening

    pub_type： 杂志文章,评审

    doi：10.2174/138620709787047975

    authors： Papke RL,Smith-Maxwell C

    更新日期：2009-01-01 00:00:00

  • Cyclopeptide analogs for generating new molecular and 3D diversity.

    abstract：:Cyclic peptides have been often utilized as metabolically stable, conformationally restricted mimics of different kinds of biologically active peptides, including peptide antibiotics, endogenous opioid peptides, integrin inhibitors, peptide hormones, anticancer peptides, and so on. And in particular, cyclic compounds ...

    journal_title：Combinatorial chemistry & high throughput screening

    pub_type： 杂志文章

    doi：10.2174/138620709789824754

    authors： Gentilucci L,Cardillo G,Tolomelli A,Squassabia F,De Marco R,Chiriano G

    更新日期：2009-12-01 00:00:00

  • High throughput determination of gains and losses of genetic material using high resolution BAC arrays and comparative genomic hybridization.

    abstract：:Chromosome analysis has been a cornerstone both for the identification of genetic defects that predispose to a variety of genetic syndromes as well as for the analysis of cancer progression. The relatively low resolution of metaphase chromosomes, however, only allows characterization of major genetic events which are ...

    journal_title：Combinatorial chemistry & high throughput screening

    pub_type： 杂志文章,评审

    doi：10.2174/1386207043328481

    authors： Cowell JK

    更新日期：2004-09-01 00:00:00

  • Mass spectrometry in high-throughput screening: a case study on acetyl-coenzyme a carboxylase using RapidFire--mass spectrometry (RF-MS).

    abstract：:In this review various technologies and approaches for the utilization of mass spectrometry in high-throughput analyses are discussed. The use of quadrupole-based mass spectrometry in the screening of chemical libraries against enzymatic targets for the identification of inhibitors and/or activators is highlighted. Th...

    journal_title：Combinatorial chemistry & high throughput screening

    pub_type： 杂志文章,评审

    doi：10.2174/138620709789104924

    authors： Jonas M,LaMarr WA,Ozbal C

    更新日期：2009-09-01 00:00:00

  • Moringa oleifera leaf extract attenuates Pb acetate-induced testicular damage in rats.

    abstract：BACKGROUND:Lead (Pb) remains a common contaminant in the environment in many parts of the world. Pb exposure adversely affects many human organs, including the gonads, via oxidant and inflammatory marker propagation in affected tissues. Moringa oleifera leaf extract (MOE) is a rich source of antioxidants reported to ha...

    journal_title：Combinatorial chemistry & high throughput screening

    pub_type： 杂志文章

    doi：10.2174/1386207323666200923142831

    authors： Albasher G,Alrajhi R,Alshammry E,Almeer R

    更新日期：2020-09-23 00:00:00

  • Method validation and simultaneous determination of retinol, retinyl palmitate, β-carotene, α-tocopherol and vitamin C in rat serum treated with 7,12 dimethylbenz[a]anthracene and Plantago major L. by high- performance liquid chromatography using diode-ar

    abstract：:A new and simple high-performance liquid chromatography method was developed and validated for the simultaneous determination of retinol, retinyl palmitate, β-carotene, α-tocopherol and vitamin C in rat serum treated with Plantago Major L. and 7,12 dimethylbenz[a]anthracene. High-performance liquid chromatography anal...

    journal_title：Combinatorial chemistry & high throughput screening

    pub_type： 杂志文章

    doi：

    authors： Levent A,Oto G,Ekin S,Berber I

    更新日期：2013-02-01 00:00:00

  • Expression Levels of A Disintegrin-like Metalloproteinase with Thrombospondin Motifs-4 and -5 (ADAMTS-4 and ADAMTS-5) in Inflamed and Healthy Gingival Tissues.

    abstract：BACKGROUND:ADAMTS (A disintegrin-like metalloproteinase with thrombospondin motifs) is a group of 19 zinc-dependent metalloproteases known to function in many pathological and physiological processes, such as adhesion, cell fusion, signaling, proteolysis and ECM degradation. OBJECTIVES:The aim of this study was to dem...

    journal_title：Combinatorial chemistry & high throughput screening

    pub_type： 杂志文章

    doi：10.2174/1386207323666200218113000

    authors： Tayman MA,Koyuncu İ,Köklü NÖ

    更新日期：2020-01-01 00:00:00

  • On various metrics used for validation of predictive QSAR models with applications in virtual screening and focused library design.

    abstract：:Quantitative structure-activity relationships (QSARs) have important applications in drug discovery research, environmental fate modeling, property prediction, etc. Validation has been recognized as a very important step for QSAR model development. As one of the important objectives of QSAR modeling is to predict acti...

    journal_title：Combinatorial chemistry & high throughput screening

    pub_type： 杂志文章,评审

    doi：10.2174/138620711795767893

    authors： Roy K,Mitra I

    更新日期：2011-07-01 00:00:00

  • Instrumental considerations in high content screening.

    abstract：:Widely diverse biological queries are now routinely analyzed on the various optical platforms: laser line scanners, nonconfocal imagers and confocal imagers. These analyses may be performed to query a limited number of samples or range to include the evaluation of a million samples as is the goal of many screening dep...

    journal_title：Combinatorial chemistry & high throughput screening

    pub_type： 杂志文章,评审

    doi：10.2174/138620709789383231

    authors： Shumate C,Hoffman AF

    更新日期：2009-11-01 00:00:00

  • Fluorescent Formazans and Tetrazolium Salts - Towards Fluorescent Cytotoxicity Assays.

    abstract：:Formazan-based colorimetric cytotoxicity assays, such as the MTT assay, are typically used to assess cell viability with only metabolically active cells reducing tetrazolium salts into the formazans, which is then quantified by absorbance. Fluorescence offers several advantages compared to colorimetric assays and woul...

    journal_title：Combinatorial chemistry & high throughput screening

    pub_type： 杂志文章

    doi：10.2174/1386207319666160408150913

    authors： Ladyman MK,Walton JG,Lilienkampf A,Bradley M

    更新日期：2016-01-01 00:00:00