Brief. Bioinformatics - Tools for the functional interpretation of metabolomic experiments.

Tópicos

{ compound(1573) activ(1297) structur(1058) }
{ process(1125) use(805) approach(778) }
{ network(2748) neural(1063) input(814) }
{ learn(2355) train(1041) set(1003) }
{ research(1085) discuss(1038) issu(1018) }
{ analysi(2126) use(1163) compon(1037) }
{ surgeri(1148) surgic(1085) robot(1054) }
{ framework(1458) process(801) describ(734) }
{ extract(1171) text(1153) clinic(932) }
{ method(1557) propos(1049) approach(1037) }
{ design(1359) user(1324) use(1319) }
{ case(1353) use(1143) diagnosi(1136) }
{ howev(809) still(633) remain(590) }
{ ehr(2073) health(1662) electron(1139) }
{ first(2504) two(1366) second(1323) }
{ activ(1138) subject(705) human(624) }
{ structur(1116) can(940) graph(676) }
{ high(1669) rate(1365) level(1280) }
{ data(1737) use(1416) pattern(1282) }
{ bind(1733) structur(1185) ligand(1036) }
{ imag(2675) segment(2577) method(1081) }
{ take(945) account(800) differ(722) }
{ studi(2440) review(1878) systemat(933) }
{ clinic(1479) use(1117) guidelin(835) }
{ method(984) reconstruct(947) comput(926) }
{ risk(3053) factor(974) diseas(938) }
{ visual(1396) interact(850) tool(830) }
{ medic(1828) order(1363) alert(1069) }
{ sampl(1606) size(1419) use(1276) }
{ health(1844) social(1437) communiti(874) }
{ drug(1928) target(777) effect(648) }
{ result(1111) use(1088) new(759) }
{ model(3404) distribut(989) bayesian(671) }
{ can(774) often(719) complex(702) }
{ imag(1947) propos(1133) code(1026) }
{ inform(2794) health(2639) internet(1427) }
{ system(1976) rule(880) can(841) }
{ measur(2081) correl(1212) valu(896) }
{ imag(1057) registr(996) error(939) }
{ sequenc(1873) structur(1644) protein(1328) }
{ method(1219) similar(1157) match(930) }
{ featur(3375) classif(2383) classifi(1994) }
{ imag(2830) propos(1344) filter(1198) }
{ patient(2315) diseas(1263) diabet(1191) }
{ motion(1329) object(1292) video(1091) }
{ assess(1506) score(1403) qualiti(1306) }
{ treatment(1704) effect(941) patient(846) }
{ problem(2511) optim(1539) algorithm(950) }
{ error(1145) method(1030) estim(1020) }
{ chang(1828) time(1643) increas(1301) }
{ concept(1167) ontolog(924) domain(897) }
{ algorithm(1844) comput(1787) effici(935) }
{ data(1714) softwar(1251) tool(1186) }
{ control(1307) perform(991) simul(935) }
{ model(2220) cell(1177) simul(1124) }
{ care(1570) inform(1187) nurs(1089) }
{ general(901) number(790) one(736) }
{ search(2224) databas(1162) retriev(909) }
{ featur(1941) imag(1645) propos(1176) }
{ data(3963) clinic(1234) research(1004) }
{ studi(1410) differ(1259) use(1210) }
{ perform(999) metric(946) measur(919) }
{ system(1050) medic(1026) inform(1018) }
{ import(1318) role(1303) understand(862) }
{ model(2341) predict(2261) use(1141) }
{ perform(1367) use(1326) method(1137) }
{ studi(1119) effect(1106) posit(819) }
{ blood(1257) pressur(1144) flow(957) }
{ spatial(1525) area(1432) region(1030) }
{ record(1888) medic(1808) patient(1693) }
{ health(3367) inform(1360) care(1135) }
{ model(3480) simul(1196) paramet(876) }
{ monitor(1329) mobil(1314) devic(1160) }
{ state(1844) use(1261) util(961) }
{ research(1218) medic(880) student(794) }
{ patient(2837) hospit(1953) medic(668) }
{ model(2656) set(1616) predict(1553) }
{ data(2317) use(1299) case(1017) }
{ age(1611) year(1155) adult(843) }
{ signal(2180) analysi(812) frequenc(800) }
{ cost(1906) reduc(1198) effect(832) }
{ group(2977) signific(1463) compar(1072) }
{ gene(2352) biolog(1181) express(1162) }
{ data(3008) multipl(1320) sourc(1022) }
{ intervent(3218) particip(2042) group(1664) }
{ time(1939) patient(1703) rate(768) }
{ patient(1821) servic(1111) care(1106) }
{ use(2086) technolog(871) perceiv(783) }
{ can(981) present(881) function(850) }
{ cancer(2502) breast(956) screen(824) }
{ use(976) code(926) identifi(902) }
{ use(1733) differ(960) four(931) }
{ implement(1333) system(1263) develop(1122) }
{ survey(1388) particip(1329) question(1065) }
{ estim(2440) model(1874) function(577) }
{ decis(3086) make(1611) patient(1517) }
{ activ(1452) weight(1219) physic(1104) }
{ method(1969) cluster(1462) data(1082) }
{ method(2212) result(1239) propos(1039) }
{ detect(2391) sensit(1101) algorithm(908) }

Resumo

The so-called 'omics' approaches used in modern biology aim at massively characterizing the molecular repertories of living systems at different levels. Metabolomics is one of the last additions to the 'omics' family and it deals with the characterization of the set of metabolites in a given biological system. As metabolomic techniques become more massive and allow characterizing larger sets of metabolites, automatic methods for analyzing these sets in order to obtain meaningful biological information are required. Only recently the first tools specifically designed for this task in metabolomics appeared. They are based on approaches previously used in transcriptomics and other 'omics', such as annotation enrichment analysis. These, together with generic tools for metabolic analysis and visualization not specifically designed for metabolomics will for sure be in the toolbox of the researches doing metabolomic experiments in the near future.

Resumo Limpo

socal omic approach use modern biolog aim massiv character molecular repertori live system differ level metabolom one last addit omic famili deal character set metabolit given biolog system metabolom techniqu becom massiv allow character larger set metabolit automat method analyz set order obtain meaning biolog inform requir recent first tool specif design task metabolom appear base approach previous use transcriptom omic annot enrich analysi togeth generic tool metabol analysi visual specif design metabolom will sure toolbox research metabolom experi near futur

Resumos Similares

J Chem Inf Model - Localized heuristic inverse quantitative structure activity relationship with bulk descriptors using numerical gradients. ( 0,63311083999435 )
J Chem Inf Model - Lattice enumeration for inverse molecular design using the signature descriptor. ( 0,63173805530579 )
J Chem Inf Model - Improving classical substructure-based virtual screening to handle extrapolation challenges. ( 0,625794142402531 )
J Chem Inf Model - Identification of new Fyn kinase inhibitors using a FLAP-based approach. ( 0,624869832342647 )
J Chem Inf Model - Developing descriptors to predict mechanical properties of nanotubes. ( 0,621662701860074 )
Brief. Bioinformatics - State-of-the-art technology in modern computer-aided drug design. ( 0,618937819009515 )
J Chem Inf Model - SAR monitoring of evolving compound data sets using activity landscapes. ( 0,602825508906298 )
J Chem Inf Model - Searching for recursively defined generic chemical patterns in nonenumerated fragment spaces. ( 0,597947344774105 )
J Chem Inf Model - Shaping a screening file for maximal lead discovery efficiency and effectiveness: elimination of molecular redundancy. ( 0,597792139607799 )
J Chem Inf Model - Best of both worlds: on the complementarity of ligand-based and structure-based virtual screening. ( 0,593355816925978 )
J Chem Inf Model - Discovery of novel histamine H4 and serotonin transporter ligands using the topological feature tree descriptor. ( 0,591845298651026 )
J Chem Inf Model - Extending the activity cliff concept: structural categorization of activity cliffs and systematic identification of different types of cliffs in the ChEMBL database. ( 0,588781960995691 )
J Chem Inf Model - Prediction of activity cliffs using support vector machines. ( 0,585856318240863 )
J Chem Inf Model - Identification of novel malarial cysteine protease inhibitors using structure-based virtual screening of a focused cysteine protease inhibitor library. ( 0,585566819270141 )
Curr Comput Aided Drug Des - Development of Chemical Compound Libraries for In Silico Drug Screening. ( 0,585239048452013 )
Comput Methods Programs Biomed - On-line prediction of the feeding phase in high-cell density cultivation of rE. coli using constructive neural networks. ( 0,584732500539753 )
J Chem Inf Model - Searching for substructures in fragment spaces. ( 0,584105364456408 )
J Chem Inf Model - In silico enzymatic synthesis of a 400,000 compound biochemical database for nontargeted metabolomics. ( 0,583454659285042 )
J Chem Inf Model - Ligand- and structure-based virtual screening for clathrodin-derived human voltage-gated sodium channel modulators. ( 0,580540432846887 )
J Chem Inf Model - Automated design of realistic organometallic molecules from fragments. ( 0,578843153965809 )
Brief. Bioinformatics - Toward more realistic drug-target interaction predictions. ( 0,577793629672311 )
J Chem Inf Model - Novel strategy for three-dimensional fragment-based lead discovery. ( 0,577465773896031 )
J Chem Inf Model - NMR spectroscopy-based metabolic profiling of drug-induced changes in vitro can discriminate between pharmacological classes. ( 0,575746168777663 )
J Chem Inf Model - Prediction of individual compounds forming activity cliffs using emerging chemical patterns. ( 0,575467757656905 )
J Chem Inf Model - Rationalizing the role of SAR tolerance for ligand-based virtual screening. ( 0,575322632553289 )
J Chem Inf Model - Identification of a new class of FtsZ inhibitors by structure-based design and in vitro screening. ( 0,573226338695414 )
J Chem Inf Model - Polypharmacology directed compound data mining: identification of promiscuous chemotypes with different activity profiles and comparison to approved drugs. ( 0,572367483169877 )
Sci Data - Quantum chemistry structures and properties of 134 kilo molecules. ( 0,571823196451305 )
J Chem Inf Model - Evaluation and optimization of virtual screening workflows with DEKOIS 2.0--a public library of challenging docking benchmark sets. ( 0,570965332750403 )
J Chem Inf Model - Target-independent prediction of drug synergies using only drug lipophilicity. ( 0,567178234468673 )
J Chem Inf Model - Discovery of chemical compound groups with common structures by a network analysis approach (affinity prediction method). ( 0,567135102712826 )
J Chem Inf Model - Visual characterization and diversity quantification of chemical libraries: 1. creation of delimited reference chemical subspaces. ( 0,566594031803376 )
J Chem Inf Model - Library enhancement through the wisdom of crowds. ( 0,566589802516232 )
AMIA Annu Symp Proc - Graph-based methods for discovery browsing with semantic predications. ( 0,566462128688858 )
J Chem Inf Model - Identification of novel liver X receptor activators by structure-based modeling. ( 0,563986771640329 )
J Chem Inf Model - Identification of multitarget activity ridges in high-dimensional bioactivity spaces. ( 0,563020946775773 )
J Chem Inf Model - Biologically relevant chemical space navigator: from patent and structure-activity relationship analysis to library acquisition and design. ( 0,56264170550672 )
J Chem Inf Model - Natural product-like virtual libraries: recursive atom-based enumeration. ( 0,562066686592137 )
J Chem Inf Model - Identification of sumoylation activating enzyme 1 inhibitors by structure-based virtual screening. ( 0,560906605607404 )
J Chem Inf Model - Hot spot analysis for driving the development of hits into leads in fragment-based drug discovery. ( 0,560700134430495 )
J Chem Inf Model - Prediction of new bioactive molecules using a Bayesian belief network. ( 0,559807210713193 )
J Chem Inf Model - Novel method for pharmacophore analysis by examining the joint pharmacophore space. ( 0,559258625852057 )
J Chem Inf Model - Exploring aromatic chemical space with NEAT: novel and electronically equivalent aromatic template. ( 0,558904734792825 )
J Chem Inf Model - Virtual fragment screening: discovery of histamine H3 receptor ligands using ligand-based and protein-based molecular fingerprints. ( 0,558792581965673 )
Brief. Bioinformatics - GPU-powered tools boost molecular visualization. ( 0,558740626205442 )
J Chem Inf Model - Similarity boosted quantitative structure-activity relationship--a systematic study of enhancing structural descriptors by molecular similarity. ( 0,558654662915659 )
J Chem Inf Model - Characterizing the diversity and biological relevance of the MLPCN assay manifold and screening set. ( 0,557657184542019 )
J Chem Inf Model - Identification of 1,2,5-oxadiazoles as a new class of SENP2 inhibitors using structure based virtual screening. ( 0,557627661996099 )
J Chem Inf Model - BioSM: metabolomics tool for identifying endogenous mammalian biochemical structures in chemical structure space. ( 0,556113447423296 )
J Chem Inf Model - From activity cliffs to activity ridges: informative data structures for SAR analysis. ( 0,555647441823385 )
J Chem Inf Model - Extraction of discontinuous structure-activity relationships from compound data sets through particle swarm optimization. ( 0,55489694904252 )
J Chem Inf Model - Searching for coordinated activity cliffs using particle swarm optimization. ( 0,554158818098905 )
J Chem Inf Model - Knowledge-based libraries for predicting the geometric preferences of druglike molecules. ( 0,554100566887137 )
J Chem Inf Model - A searchable map of PubChem. ( 0,554093413695871 )
J Chem Inf Model - Virtual screening yields inhibitors of novel antifungal drug target, benzoate 4-monooxygenase. ( 0,553911709406997 )
J Chem Inf Model - Rapid scanning structure-activity relationships in combinatorial data sets: identification of activity switches. ( 0,552659028570576 )
J Chem Inf Model - Identification of compounds with potential antibacterial activity against Mycobacterium through structure-based drug screening. ( 0,552241769901375 )
J Chem Inf Model - AlzPlatform: an Alzheimer's disease domain-specific chemogenomics knowledgebase for polypharmacology and target identification research. ( 0,551842551224787 )
J Chem Inf Model - FINDSITE(comb): a threading/structure-based, proteomic-scale virtual ligand screening approach. ( 0,550114028043869 )
J Chem Inf Model - Fighting high molecular weight in bioactive molecules with sub-pharmacophore-based virtual screening. ( 0,549753058201851 )
J Chem Inf Model - Chemical genomics approach for GPCR-ligand interaction prediction and extraction of ligand binding determinants. ( 0,549610664577404 )
J Integr Bioinform - A relational learning approach to Structure-Activity Relationships in drug design toxicity studies. ( 0,549264210889218 )
Comput Math Methods Med - The MATCHIT automaton: exploiting compartmentalization for the synthesis of branched polymers. ( 0,548849300320907 )
J Chem Inf Model - Enumeration of 166 billion organic small molecules in the chemical universe database GDB-17. ( 0,547513828351778 )
J Chem Inf Model - Broad coverage of commercially available lead-like screening space with fewer than 350,000 compounds. ( 0,546666122479153 )
J Chem Inf Model - How diverse are diversity assessment methods? A comparative analysis and benchmarking of molecular descriptor space. ( 0,546189361837368 )
J Chem Inf Model - A new protocol for predicting novel GSK-3? ATP competitive inhibitors. ( 0,545895198181958 )
Neural Comput - A neural framework for organization and flexible utilization of episodic memory in cumulatively learning baby humanoids. ( 0,545443352909589 )
J Chem Inf Model - Structural determinants of drug partitioning in n-hexadecane/water system. ( 0,544465506480471 )
J Chem Inf Model - Scanning structure-activity relationships with structure-activity similarity and related maps: from consensus activity cliffs to selectivity switches. ( 0,543930266761113 )
J Chem Inf Model - Bioturbo similarity searching: combining chemical and biological similarity to discover structurally diverse bioactive molecules. ( 0,543777316813399 )
J Chem Inf Model - TIN-a combinatorial compound collection of synthetically feasible multicomponent synthesis products. ( 0,542888797957109 )
J Chem Inf Model - Murine mPGES-1 3D structure elucidation and inhibitors binding mode predictions by homology modeling and site-directed mutagenesis. ( 0,54248898080449 )
J Chem Inf Model - Identification of a novel inhibitor of dengue virus protease through use of a virtual screening drug discovery Web portal. ( 0,541385662864818 )
J Chem Inf Model - Navigating high-dimensional activity landscapes: design and application of the ligand-target differentiation map. ( 0,541355977930343 )
J Chem Inf Model - Combining horizontal and vertical substructure relationships in scaffold hierarchies for activity prediction. ( 0,541046185878287 )
J Chem Inf Model - G-protein coupled receptors virtual screening using genetic algorithm focused chemical space. ( 0,540498192148352 )
J Chem Inf Model - Application of support vector machine to three-dimensional shape-based virtual screening using comprehensive three-dimensional molecular shape overlay with known inhibitors. ( 0,53998721100286 )
J Chem Inf Model - REPROVIS-DB: a benchmark system for ligand-based virtual screening derived from reproducible prospective applications. ( 0,539746306591583 )
J Chem Inf Model - Quantitative structure-activity relationship models of clinical pharmacokinetics: clearance and volume of distribution. ( 0,53970494689131 )
J Chem Inf Model - Feasibility of using molecular docking-based virtual screening for searching dual target kinase inhibitors. ( 0,539691420883916 )
J Chem Inf Model - Scaffold diversity of exemplified medicinal chemistry space. ( 0,538930062013833 )
J Chem Inf Model - Discovery of novel Pim-1 kinase inhibitors by a hierarchical multistage virtual screening approach based on SVM model, pharmacophore, and molecular docking. ( 0,538708647015645 )
J Chem Inf Model - Freely available conformer generation methods: how good are they? ( 0,537203649659698 )
J Chem Inf Model - Visualization and virtual screening of the chemical universe database GDB-17. ( 0,537174424318742 )
J Chem Inf Model - Design of a three-dimensional multitarget activity landscape. ( 0,536523314916607 )
Methods Inf Med - A Regional health care network: eHealth.Braunschweig. Domain fields and architectural challenges. ( 0,535887724194421 )
J Chem Inf Model - ColBioS-FlavRC: a collection of bioselective flavonoids and related compounds filtered from high-throughput screening outcomes. ( 0,535655668229714 )
J Chem Inf Model - Growth of ligand-target interaction data in ChEMBL is associated with increasing and activity measurement-dependent compound promiscuity. ( 0,535414263544789 )
J Chem Inf Model - Modeling phospholipidosis induction: reliability and warnings. ( 0,535161717969803 )
J Chem Inf Model - Mining the ChEMBL database: an efficient chemoinformatics workflow for assembling an ion channel-focused screening library. ( 0,53505912318745 )
J Chem Inf Model - Molecular modeling on pyrimidine-urea inhibitors of TNF-a production: an integrated approach using a combination of molecular docking, classification techniques, and 3D-QSAR CoMSIA. ( 0,535028420979121 )
J Chem Inf Model - Enrichment of chemical libraries docked to protein conformational ensembles and application to aldehyde dehydrogenase 2. ( 0,53479491368394 )
J Chem Inf Model - Probing the bioactivity-relevant chemical space of robust reactions and common molecular building blocks. ( 0,534723394368995 )
J Chem Inf Model - Automated recycling of chemistry for virtual screening and library design. ( 0,534568760824531 )
Lifetime Data Anal - An information-theoretic approach to surrogate-marker evaluation with failure time endpoints. ( 0,534522483824849 )
J Chem Inf Model - Harvesting classification trees for drug discovery. ( 0,53409519020556 )
J Chem Inf Model - SABRE: ligand/structure-based virtual screening approach using consensus molecular-shape pattern recognition. ( 0,534049803569843 )
J Chem Inf Model - Structure-based virtual screening approach for discovery of covalently bound ligands. ( 0,533972169873358 )
J Chem Inf Model - Development of a rule-based method for the assessment of protein druggability. ( 0,533937773549026 )