J Chem Inf Model - A searchable map of PubChem.

Tópicos

{ compound(1573) activ(1297) structur(1058) }
{ visual(1396) interact(850) tool(830) }
{ estim(2440) model(1874) function(577) }
{ data(3963) clinic(1234) research(1004) }
{ perform(999) metric(946) measur(919) }
{ state(1844) use(1261) util(961) }
{ analysi(2126) use(1163) compon(1037) }
{ structur(1116) can(940) graph(676) }
{ network(2748) neural(1063) input(814) }
{ take(945) account(800) differ(722) }
{ search(2224) databas(1162) retriev(909) }
{ data(3008) multipl(1320) sourc(1022) }
{ model(3404) distribut(989) bayesian(671) }
{ inform(2794) health(2639) internet(1427) }
{ system(1976) rule(880) can(841) }
{ measur(2081) correl(1212) valu(896) }
{ method(1219) similar(1157) match(930) }
{ featur(3375) classif(2383) classifi(1994) }
{ framework(1458) process(801) describ(734) }
{ general(901) number(790) one(736) }
{ featur(1941) imag(1645) propos(1176) }
{ howev(809) still(633) remain(590) }
{ research(1085) discuss(1038) issu(1018) }
{ model(2341) predict(2261) use(1141) }
{ sampl(1606) size(1419) use(1276) }
{ can(981) present(881) function(850) }
{ drug(1928) target(777) effect(648) }
{ can(774) often(719) complex(702) }
{ imag(1947) propos(1133) code(1026) }
{ data(1737) use(1416) pattern(1282) }
{ imag(1057) registr(996) error(939) }
{ bind(1733) structur(1185) ligand(1036) }
{ sequenc(1873) structur(1644) protein(1328) }
{ imag(2830) propos(1344) filter(1198) }
{ imag(2675) segment(2577) method(1081) }
{ patient(2315) diseas(1263) diabet(1191) }
{ studi(2440) review(1878) systemat(933) }
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{ data(1714) softwar(1251) tool(1186) }
{ design(1359) user(1324) use(1319) }
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{ care(1570) inform(1187) nurs(1089) }
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{ perform(1367) use(1326) method(1137) }
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{ spatial(1525) area(1432) region(1030) }
{ record(1888) medic(1808) patient(1693) }
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{ model(3480) simul(1196) paramet(876) }
{ monitor(1329) mobil(1314) devic(1160) }
{ ehr(2073) health(1662) electron(1139) }
{ research(1218) medic(880) student(794) }
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{ model(2656) set(1616) predict(1553) }
{ data(2317) use(1299) case(1017) }
{ age(1611) year(1155) adult(843) }
{ medic(1828) order(1363) alert(1069) }
{ signal(2180) analysi(812) frequenc(800) }
{ cost(1906) reduc(1198) effect(832) }
{ group(2977) signific(1463) compar(1072) }
{ gene(2352) biolog(1181) express(1162) }
{ 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) }
{ use(2086) technolog(871) perceiv(783) }
{ health(1844) social(1437) communiti(874) }
{ high(1669) rate(1365) level(1280) }
{ cancer(2502) breast(956) screen(824) }
{ use(976) code(926) identifi(902) }
{ use(1733) differ(960) four(931) }
{ result(1111) use(1088) new(759) }
{ implement(1333) system(1263) develop(1122) }
{ 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 database PubChem was classified using 42 integer value descriptors of molecular structure, here called molecular quantum numbers (MQNs), which count atoms and bond types, polar groups, and topological features. Principal component analysis of the MQN data set shows that PubChem compounds occupy a partially filled elliptical cone in the (PC1,PC2,PC3) space whose axis is the first principal component PC1 (65% variability) representing molecular size, and the ellipse axes are PC2 (18% variability, representing structural flexibility) and PC3 (7% variability, representing polarity). A visual overview of PubChem is provided by color-coded representations of the (PC2,PC3) plane. The MQNs form a scalar fingerprint which can be used to measure the similarity between pairs of molecules and enable ligand-based virtual screening, as illustrated for the enrichment of bioactives from the DUD data set from PubChem. An MQN-annotated version of PubChem with an MQN-similarity search tool is available at www.gdb.unibe.ch .

Resumo Limpo

databas pubchem classifi use integ valu descriptor molecular structur call molecular quantum number mqns count atom bond type polar group topolog featur princip compon analysi mqn data set show pubchem compound occupi partial fill ellipt cone pcpcpc space whose axi first princip compon pc variabl repres molecular size ellips axe pc variabl repres structur flexibl pc variabl repres polar visual overview pubchem provid colorcod represent pcpc plane mqns form scalar fingerprint can use measur similar pair molecul enabl ligandbas virtual screen illustr enrich bioactiv dud data set pubchem mqnannot version pubchem mqnsimilar search tool avail wwwgdbunibech

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