J Chem Inf Model - admetSAR: a comprehensive source and free tool for assessment of chemical ADMET properties.

Tópicos

{ compound(1573) activ(1297) structur(1058) }
{ data(1714) softwar(1251) tool(1186) }
{ import(1318) role(1303) understand(862) }
{ model(2220) cell(1177) simul(1124) }
{ drug(1928) target(777) effect(648) }
{ inform(2794) health(2639) internet(1427) }
{ extract(1171) text(1153) clinic(932) }
{ high(1669) rate(1365) level(1280) }
{ search(2224) databas(1162) retriev(909) }
{ method(1219) similar(1157) match(930) }
{ assess(1506) score(1403) qualiti(1306) }
{ error(1145) method(1030) estim(1020) }
{ howev(809) still(633) remain(590) }
{ studi(1410) differ(1259) use(1210) }
{ spatial(1525) area(1432) region(1030) }
{ time(1939) patient(1703) rate(768) }
{ implement(1333) system(1263) develop(1122) }
{ estim(2440) model(1874) function(577) }
{ sequenc(1873) structur(1644) protein(1328) }
{ patient(2315) diseas(1263) diabet(1191) }
{ studi(2440) review(1878) systemat(933) }
{ surgeri(1148) surgic(1085) robot(1054) }
{ problem(2511) optim(1539) algorithm(950) }
{ chang(1828) time(1643) increas(1301) }
{ learn(2355) train(1041) set(1003) }
{ clinic(1479) use(1117) guidelin(835) }
{ design(1359) user(1324) use(1319) }
{ care(1570) inform(1187) nurs(1089) }
{ general(901) number(790) one(736) }
{ method(984) reconstruct(947) comput(926) }
{ data(3963) clinic(1234) research(1004) }
{ visual(1396) interact(850) tool(830) }
{ health(3367) inform(1360) care(1135) }
{ data(2317) use(1299) case(1017) }
{ first(2504) two(1366) second(1323) }
{ activ(1138) subject(705) human(624) }
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{ imag(1947) propos(1133) code(1026) }
{ data(1737) use(1416) pattern(1282) }
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{ measur(2081) correl(1212) valu(896) }
{ imag(1057) registr(996) error(939) }
{ bind(1733) structur(1185) ligand(1036) }
{ featur(3375) classif(2383) classifi(1994) }
{ imag(2830) propos(1344) filter(1198) }
{ network(2748) neural(1063) input(814) }
{ imag(2675) segment(2577) method(1081) }
{ take(945) account(800) differ(722) }
{ motion(1329) object(1292) video(1091) }
{ treatment(1704) effect(941) patient(846) }
{ framework(1458) process(801) describ(734) }
{ concept(1167) ontolog(924) domain(897) }
{ algorithm(1844) comput(1787) effici(935) }
{ method(1557) propos(1049) approach(1037) }
{ control(1307) perform(991) simul(935) }
{ featur(1941) imag(1645) propos(1176) }
{ case(1353) use(1143) diagnosi(1136) }
{ risk(3053) factor(974) diseas(938) }
{ perform(999) metric(946) measur(919) }
{ research(1085) discuss(1038) issu(1018) }
{ system(1050) medic(1026) inform(1018) }
{ model(2341) predict(2261) use(1141) }
{ perform(1367) use(1326) method(1137) }
{ studi(1119) effect(1106) posit(819) }
{ blood(1257) pressur(1144) flow(957) }
{ record(1888) medic(1808) patient(1693) }
{ model(3480) simul(1196) paramet(876) }
{ monitor(1329) mobil(1314) devic(1160) }
{ ehr(2073) health(1662) electron(1139) }
{ state(1844) use(1261) util(961) }
{ research(1218) medic(880) student(794) }
{ patient(2837) hospit(1953) medic(668) }
{ model(2656) set(1616) predict(1553) }
{ 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) }
{ 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) }
{ use(1733) differ(960) four(931) }
{ result(1111) use(1088) new(759) }
{ survey(1388) particip(1329) question(1065) }
{ 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

Absorption, distribution, metabolism, excretion, and toxicity (ADMET) properties play key roles in the discovery/development of drugs, pesticides, food additives, consumer products, and industrial chemicals. This information is especially useful when to conduct environmental and human hazard assessment. The most critical rate limiting step in the chemical safety assessment workflow is the availability of high quality data. This paper describes an ADMET structure-activity relationship database, abbreviated as admetSAR. It is an open source, text and structure searchable, and continually updated database that collects, curates, and manages available ADMET-associated properties data from the published literature. In admetSAR, over 210,000 ADMET annotated data points for more than 96,000 unique compounds with 45 kinds of ADMET-associated properties, proteins, species, or organisms have been carefully curated from a large number of diverse literatures. The database provides a user-friendly interface to query a specific chemical profile, using either CAS registry number, common name, or structure similarity. In addition, the database includes 22 qualitative classification and 5 quantitative regression models with highly predictive accuracy, allowing to estimate ecological/mammalian ADMET properties for novel chemicals. AdmetSAR is accessible free of charge at http://www.admetexp.org.

Resumo Limpo

absorpt distribut metabol excret toxic admet properti play key role discoverydevelop drug pesticid food addit consum product industri chemic inform especi use conduct environment human hazard assess critic rate limit step chemic safeti assess workflow avail high qualiti data paper describ admet structureact relationship databas abbrevi admetsar open sourc text structur searchabl continu updat databas collect curat manag avail admetassoci properti data publish literatur admetsar admet annot data point uniqu compound kind admetassoci properti protein speci organ care curat larg number divers literatur databas provid userfriend interfac queri specif chemic profil use either cas registri number common name structur similar addit databas includ qualit classif quantit regress model high predict accuraci allow estim ecologicalmammalian admet properti novel chemic admetsar access free charg httpwwwadmetexporg

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