J Chem Inf Model - Sharing chemical relationships does not reveal structures.

Tópicos

{ compound(1573) activ(1297) structur(1058) }
{ system(1050) medic(1026) inform(1018) }
{ analysi(2126) use(1163) compon(1037) }
{ result(1111) use(1088) new(759) }
{ model(2341) predict(2261) use(1141) }
{ method(1969) cluster(1462) data(1082) }
{ research(1218) medic(880) student(794) }
{ studi(1410) differ(1259) use(1210) }
{ detect(2391) sensit(1101) algorithm(908) }
{ imag(1947) propos(1133) code(1026) }
{ motion(1329) object(1292) video(1091) }
{ perform(1367) use(1326) method(1137) }
{ process(1125) use(805) approach(778) }
{ can(774) often(719) complex(702) }
{ method(1219) similar(1157) match(930) }
{ search(2224) databas(1162) retriev(909) }
{ import(1318) role(1303) understand(862) }
{ visual(1396) interact(850) tool(830) }
{ studi(1119) effect(1106) posit(819) }
{ model(3480) simul(1196) paramet(876) }
{ cost(1906) reduc(1198) effect(832) }
{ data(1737) use(1416) pattern(1282) }
{ imag(2830) propos(1344) filter(1198) }
{ take(945) account(800) differ(722) }
{ studi(2440) review(1878) systemat(933) }
{ clinic(1479) use(1117) guidelin(835) }
{ perform(999) metric(946) measur(919) }
{ monitor(1329) mobil(1314) devic(1160) }
{ time(1939) patient(1703) rate(768) }
{ use(2086) technolog(871) perceiv(783) }
{ health(1844) social(1437) communiti(874) }
{ activ(1452) weight(1219) physic(1104) }
{ model(3404) distribut(989) bayesian(671) }
{ inform(2794) health(2639) internet(1427) }
{ system(1976) rule(880) can(841) }
{ measur(2081) correl(1212) valu(896) }
{ imag(1057) registr(996) error(939) }
{ bind(1733) structur(1185) ligand(1036) }
{ sequenc(1873) structur(1644) protein(1328) }
{ featur(3375) classif(2383) classifi(1994) }
{ network(2748) neural(1063) input(814) }
{ imag(2675) segment(2577) method(1081) }
{ patient(2315) diseas(1263) diabet(1191) }
{ 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) }
{ error(1145) method(1030) estim(1020) }
{ chang(1828) time(1643) increas(1301) }
{ learn(2355) train(1041) set(1003) }
{ 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) }
{ design(1359) user(1324) use(1319) }
{ control(1307) perform(991) simul(935) }
{ model(2220) cell(1177) simul(1124) }
{ care(1570) inform(1187) nurs(1089) }
{ general(901) number(790) one(736) }
{ method(984) reconstruct(947) comput(926) }
{ 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) }
{ blood(1257) pressur(1144) flow(957) }
{ spatial(1525) area(1432) region(1030) }
{ record(1888) medic(1808) patient(1693) }
{ health(3367) inform(1360) care(1135) }
{ ehr(2073) health(1662) electron(1139) }
{ state(1844) use(1261) util(961) }
{ 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) }
{ group(2977) signific(1463) compar(1072) }
{ sampl(1606) size(1419) use(1276) }
{ 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) }
{ patient(1821) servic(1111) care(1106) }
{ can(981) present(881) function(850) }
{ structur(1116) can(940) graph(676) }
{ 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) }
{ method(2212) result(1239) propos(1039) }

Resumo

In this study, we propose a new, secure method of sharing useful chemical information from small-molecule libraries, without revealing the structures of the libraries' molecules. Our method shares the relationship between molecules rather than structural descriptors. This is an important advance because, over the past few years, several groups have developed and published new methods of analyzing small-molecule screening data. These methods include advanced hit-picking protocols, promiscuous active filters, economic optimization algorithms, and screening visualizations, which can identify patterns in the data that might otherwise be overlooked. Application of these methods to private data requires finding strategies for sharing useful chemical data without revealing chemical structures. This problem has been examined in the context of ADME prediction models, with results from information theory suggesting it is impossible to share useful chemical information without revealing structures. In contrast, we present a new strategy for encoding the relationships between molecules instead of their structures, based on anonymized scaffold networks and trees, that safely shares enough chemical information to be useful in analyzing chemical data, while also sufficiently blinding structures from discovery. We present the details of this encoding, an analysis of the usefulness of the information it conveys, and the security of the structures it encodes. This approach makes it possible to share data across institutions, and may securely enable collaborative analysis that can yield insight into both specific projects and screening technology as a whole.

Resumo Limpo

studi propos new secur method share use chemic inform smallmolecul librari without reveal structur librari molecul method share relationship molecul rather structur descriptor import advanc past year sever group develop publish new method analyz smallmolecul screen data method includ advanc hitpick protocol promiscu activ filter econom optim algorithm screen visual can identifi pattern data might otherwis overlook applic method privat data requir find strategi share use chemic data without reveal chemic structur problem examin context adm predict model result inform theori suggest imposs share use chemic inform without reveal structur contrast present new strategi encod relationship molecul instead structur base anonym scaffold network tree safe share enough chemic inform use analyz chemic data also suffici blind structur discoveri present detail encod analysi use inform convey secur structur encod approach make possibl share data across institut may secur enabl collabor analysi can yield insight specif project screen technolog whole

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