J Chem Inf Model - Assessing the confidence level of public domain compound activity data and the impact of alternative potency measurements on SAR analysis.

Tópicos

{ compound(1573) activ(1297) structur(1058) }
{ data(3008) multipl(1320) sourc(1022) }
{ studi(1410) differ(1259) use(1210) }
{ blood(1257) pressur(1144) flow(957) }
{ perform(999) metric(946) measur(919) }
{ method(984) reconstruct(947) comput(926) }
{ structur(1116) can(940) graph(676) }
{ patient(2315) diseas(1263) diabet(1191) }
{ framework(1458) process(801) describ(734) }
{ chang(1828) time(1643) increas(1301) }
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{ studi(1119) effect(1106) posit(819) }
{ record(1888) medic(1808) patient(1693) }
{ model(3480) simul(1196) paramet(876) }
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{ ehr(2073) health(1662) electron(1139) }
{ state(1844) use(1261) util(961) }
{ 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) }
{ group(2977) signific(1463) compar(1072) }
{ sampl(1606) size(1419) use(1276) }
{ 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) }
{ can(981) present(881) function(850) }
{ analysi(2126) use(1163) compon(1037) }
{ high(1669) rate(1365) level(1280) }
{ cancer(2502) breast(956) screen(824) }
{ use(976) code(926) identifi(902) }
{ use(1733) differ(960) four(931) }
{ drug(1928) target(777) effect(648) }
{ implement(1333) system(1263) develop(1122) }
{ survey(1388) particip(1329) question(1065) }
{ 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(2212) result(1239) propos(1039) }
{ detect(2391) sensit(1101) algorithm(908) }

Resumo

Publicly available compound activity data have been analyzed to distinguish between compounds for which single or multiple potency measurements were available and gain insight into data confidence levels. Different potency measurements with defined end points and alternative ways to represent multiple potency values for active compounds have been evaluated in the context of SAR analysis. Approximately 78% of all compounds with multiple potency measurements were found to represent high-confidence data, which corresponded to ~10% of all activity data. The use of different types of potency measurements and alternative representations of multiple potency values changed the SAR information content of compound data sets and resulted in different activity cliff distributions. Thus, the types of activity measurements that were available and how they were used substantially impacted SAR analysis. Compounds with multiple K(i) measurements provided the most reliable basis for SAR exploration.

Resumo Limpo

public avail compound activ data analyz distinguish compound singl multipl potenc measur avail gain insight data confid level differ potenc measur defin end point altern way repres multipl potenc valu activ compound evalu context sar analysi approxim compound multipl potenc measur found repres highconfid data correspond activ data use differ type potenc measur altern represent multipl potenc valu chang sar inform content compound data set result differ activ cliff distribut thus type activ measur avail use substanti impact sar analysi compound multipl ki measur provid reliabl basi sar explor

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