J Chem Inf Model - VSViewer3D: a tool for interactive data mining of three-dimensional virtual screening data.

Tópicos

{ compound(1573) activ(1297) structur(1058) }
{ visual(1396) interact(850) tool(830) }
{ method(1219) similar(1157) match(930) }
{ howev(809) still(633) remain(590) }
{ bind(1733) structur(1185) ligand(1036) }
{ data(3963) clinic(1234) research(1004) }
{ model(3480) simul(1196) paramet(876) }
{ structur(1116) can(940) graph(676) }
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{ take(945) account(800) differ(722) }
{ studi(2440) review(1878) systemat(933) }
{ assess(1506) score(1403) qualiti(1306) }
{ error(1145) method(1030) estim(1020) }
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{ extract(1171) text(1153) clinic(932) }
{ method(1557) propos(1049) approach(1037) }
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{ record(1888) medic(1808) patient(1693) }
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{ medic(1828) order(1363) alert(1069) }
{ signal(2180) analysi(812) frequenc(800) }
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{ group(2977) signific(1463) compar(1072) }
{ gene(2352) biolog(1181) express(1162) }
{ data(3008) multipl(1320) sourc(1022) }
{ first(2504) two(1366) second(1323) }
{ intervent(3218) particip(2042) group(1664) }
{ activ(1138) subject(705) human(624) }
{ time(1939) patient(1703) rate(768) }
{ patient(1821) servic(1111) care(1106) }
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{ analysi(2126) use(1163) compon(1037) }
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{ high(1669) rate(1365) level(1280) }
{ cancer(2502) breast(956) screen(824) }
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{ drug(1928) target(777) effect(648) }
{ result(1111) use(1088) new(759) }
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{ survey(1388) particip(1329) question(1065) }
{ decis(3086) make(1611) patient(1517) }
{ process(1125) use(805) approach(778) }
{ 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 VSviewer3D is a simple Java tool for visual exploration of three-dimensional (3D) virtual screening data. The VSviewer3D brings together the ability to explore numerical data, such as calculated properties and virtual screening scores, structure depiction, interactive topological and 3D similarity searching, and 3D visualization. By doing so the user is better able to quickly identify outliers, assess tractability of large numbers of compounds, visualize hits of interest, annotate hits, and mix and match interesting scaffolds. We demonstrate the utility of the VSviewer3D by describing a use case in a docking based virtual screen.

Resumo Limpo

vsviewerd simpl java tool visual explor threedimension d virtual screen data vsviewerd bring togeth abil explor numer data calcul properti virtual screen score structur depict interact topolog d similar search d visual user better abl quick identifi outlier assess tractabl larg number compound visual hit interest annot hit mix match interest scaffold demonstr util vsviewerd describ use case dock base virtual screen

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