J Chem Inf Model - Scaffold diversity of exemplified medicinal chemistry space.

Tópicos

{ compound(1573) activ(1297) structur(1058) }
{ assess(1506) score(1403) qualiti(1306) }
{ structur(1116) can(940) graph(676) }
{ concept(1167) ontolog(924) domain(897) }
{ visual(1396) interact(850) tool(830) }
{ method(1557) propos(1049) approach(1037) }
{ howev(809) still(633) remain(590) }
{ spatial(1525) area(1432) region(1030) }
{ sampl(1606) size(1419) use(1276) }
{ time(1939) patient(1703) rate(768) }
{ result(1111) use(1088) new(759) }
{ method(1219) similar(1157) match(930) }
{ patient(2315) diseas(1263) diabet(1191) }
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{ framework(1458) process(801) describ(734) }
{ design(1359) user(1324) use(1319) }
{ general(901) number(790) one(736) }
{ studi(1410) differ(1259) use(1210) }
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{ health(3367) inform(1360) care(1135) }
{ data(2317) use(1299) case(1017) }
{ signal(2180) analysi(812) frequenc(800) }
{ patient(1821) servic(1111) care(1106) }
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{ imag(1057) registr(996) error(939) }
{ bind(1733) structur(1185) ligand(1036) }
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{ featur(3375) classif(2383) classifi(1994) }
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{ method(984) reconstruct(947) comput(926) }
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{ risk(3053) factor(974) diseas(938) }
{ perform(999) metric(946) measur(919) }
{ system(1050) medic(1026) inform(1018) }
{ import(1318) role(1303) understand(862) }
{ model(2341) predict(2261) use(1141) }
{ 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) }
{ cost(1906) reduc(1198) effect(832) }
{ group(2977) signific(1463) compar(1072) }
{ 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) }
{ use(2086) technolog(871) perceiv(783) }
{ can(981) present(881) function(850) }
{ 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) }
{ 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(1969) cluster(1462) data(1082) }
{ method(2212) result(1239) propos(1039) }
{ detect(2391) sensit(1101) algorithm(908) }

Resumo

The scaffold diversity of 7 representative commercial and proprietary compound libraries is explored for the first time using both Murcko frameworks and Scaffold Trees. We show that Level 1 of the Scaffold Tree is useful for the characterization of scaffold diversity in compound libraries and offers advantages over the use of Murcko frameworks. This analysis also demonstrates that the majority of compounds in the libraries we analyzed contain only a small number of well represented scaffolds and that a high percentage of singleton scaffolds represent the remaining compounds. We use Tree Maps to clearly visualize the scaffold space of representative compound libraries, for example, to display highly populated scaffolds and clusters of structurally similar scaffolds. This study further highlights the need for diversification of compound libraries used in hit discovery by focusing library enrichment on the synthesis of compounds with novel or underrepresented scaffolds.

Resumo Limpo

scaffold divers repres commerci proprietari compound librari explor first time use murcko framework scaffold tree show level scaffold tree use character scaffold divers compound librari offer advantag use murcko framework analysi also demonstr major compound librari analyz contain small number well repres scaffold high percentag singleton scaffold repres remain compound use tree map clear visual scaffold space repres compound librari exampl display high popul scaffold cluster structur similar scaffold studi highlight need diversif compound librari use hit discoveri focus librari enrich synthesi compound novel underrepres scaffold

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