J Chem Inf Model - Automated building of organometallic complexes from 3D fragments.

Tópicos

{ compound(1573) activ(1297) structur(1058) }
{ model(2656) set(1616) predict(1553) }
{ method(984) reconstruct(947) comput(926) }
{ general(901) number(790) one(736) }
{ data(2317) use(1299) case(1017) }
{ detect(2391) sensit(1101) algorithm(908) }
{ method(1219) similar(1157) match(930) }
{ take(945) account(800) differ(722) }
{ extract(1171) text(1153) clinic(932) }
{ group(2977) signific(1463) compar(1072) }
{ data(3008) multipl(1320) sourc(1022) }
{ imag(1947) propos(1133) code(1026) }
{ inform(2794) health(2639) internet(1427) }
{ measur(2081) correl(1212) valu(896) }
{ bind(1733) structur(1185) ligand(1036) }
{ error(1145) method(1030) estim(1020) }
{ concept(1167) ontolog(924) domain(897) }
{ data(1714) softwar(1251) tool(1186) }
{ control(1307) perform(991) simul(935) }
{ search(2224) databas(1162) retriev(909) }
{ featur(1941) imag(1645) propos(1176) }
{ data(3963) clinic(1234) research(1004) }
{ studi(1410) differ(1259) use(1210) }
{ visual(1396) interact(850) tool(830) }
{ perform(1367) use(1326) method(1137) }
{ monitor(1329) mobil(1314) devic(1160) }
{ age(1611) year(1155) adult(843) }
{ sampl(1606) size(1419) use(1276) }
{ activ(1138) subject(705) human(624) }
{ structur(1116) can(940) graph(676) }
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{ framework(1458) process(801) describ(734) }
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{ algorithm(1844) comput(1787) effici(935) }
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{ design(1359) user(1324) use(1319) }
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{ care(1570) inform(1187) nurs(1089) }
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{ perform(999) metric(946) measur(919) }
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{ system(1050) medic(1026) inform(1018) }
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{ studi(1119) effect(1106) posit(819) }
{ 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) }
{ ehr(2073) health(1662) electron(1139) }
{ state(1844) use(1261) util(961) }
{ research(1218) medic(880) student(794) }
{ patient(2837) hospit(1953) medic(668) }
{ medic(1828) order(1363) alert(1069) }
{ signal(2180) analysi(812) frequenc(800) }
{ cost(1906) reduc(1198) effect(832) }
{ gene(2352) biolog(1181) express(1162) }
{ first(2504) two(1366) second(1323) }
{ intervent(3218) particip(2042) group(1664) }
{ 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) }
{ health(1844) social(1437) communiti(874) }
{ high(1669) rate(1365) level(1280) }
{ cancer(2502) breast(956) screen(824) }
{ use(976) code(926) identifi(902) }
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{ implement(1333) system(1263) develop(1122) }
{ survey(1388) particip(1329) question(1065) }
{ estim(2440) model(1874) function(577) }
{ activ(1452) weight(1219) physic(1104) }
{ method(1969) cluster(1462) data(1082) }
{ method(2212) result(1239) propos(1039) }

Resumo

A method for the automated construction of three-dimensional (3D) molecular models of organometallic species in design studies is described. Molecular structure fragments derived from crystallographic structures and accurate molecular-level calculations are used as 3D building blocks in the construction of multiple molecular models of analogous compounds. The method allows for precise control of stereochemistry and geometrical features that may otherwise be very challenging, or even impossible, to achieve with commonly available generators of 3D chemical structures. The new method was tested in the construction of three sets of active or metastable organometallic species of catalytic reactions in the homogeneous phase. The performance of the method was compared with those of commonly available methods for automated generation of 3D models, demonstrating higher accuracy of the prepared 3D models in general, and, in particular, a much wider range with respect to the kind of chemical structures that can be built automatically, with capabilities far beyond standard organic and main-group chemistry.

Resumo Limpo

method autom construct threedimension d molecular model organometal speci design studi describ molecular structur fragment deriv crystallograph structur accur molecularlevel calcul use d build block construct multipl molecular model analog compound method allow precis control stereochemistri geometr featur may otherwis challeng even imposs achiev common avail generat d chemic structur new method test construct three set activ metast organometal speci catalyt reaction homogen phase perform method compar common avail method autom generat d model demonstr higher accuraci prepar d model general particular much wider rang respect kind chemic structur can built automat capabl far beyond standard organ maingroup chemistri

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