J Chem Inf Model - Consensus ranking approach to understanding the underlying mechanism with QSAR.

Tópicos

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

Constructing a highly predictive model and exploiting the underlying mechanism associated with a specific property of chemicals are the two main goals of quantitative structure-activity relationship analysis (QSAR). However, the latter has long been carried out as a byproduct of model construction. Here we confirmed for the first time in this study that conventional descriptor selection methods designed to develop a best predictive model are likely not suitable for mechanistic analysis, i.e., the selected descriptors strongly depended on the selection of chemicals in the training sets. As an alternative, a consensus ranking protocol was proposed to select a robust descriptor set for mechanistic analysis, which can successfully overcome the above shortcoming. Moreover, the consistently inferior model performance using descriptors selected for mechanistic analysis suggested the irreplaceable role of model development in achieving models with the best predictive capability.

Resumo Limpo

construct high predict model exploit under mechan associ specif properti chemic two main goal quantit structureact relationship analysi qsar howev latter long carri byproduct model construct confirm first time studi convent descriptor select method design develop best predict model like suitabl mechanist analysi ie select descriptor strong depend select chemic train set altern consensus rank protocol propos select robust descriptor set mechanist analysi can success overcom shortcom moreov consist inferior model perform use descriptor select mechanist analysi suggest irreplac role model develop achiev model best predict capabl

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