J Chem Inf Model - Characterization of heterocyclic rings through quantum chemical topology.

Tópicos

{ structur(1116) can(940) graph(676) }
{ bind(1733) structur(1185) ligand(1036) }
{ time(1939) patient(1703) rate(768) }
{ studi(1410) differ(1259) use(1210) }
{ compound(1573) activ(1297) structur(1058) }
{ state(1844) use(1261) util(961) }
{ use(1733) differ(960) four(931) }
{ process(1125) use(805) approach(778) }
{ featur(3375) classif(2383) classifi(1994) }
{ implement(1333) system(1263) develop(1122) }
{ problem(2511) optim(1539) algorithm(950) }
{ clinic(1479) use(1117) guidelin(835) }
{ visual(1396) interact(850) tool(830) }
{ spatial(1525) area(1432) region(1030) }
{ medic(1828) order(1363) alert(1069) }
{ data(3008) multipl(1320) sourc(1022) }
{ first(2504) two(1366) second(1323) }
{ data(1737) use(1416) pattern(1282) }
{ patient(2315) diseas(1263) diabet(1191) }
{ take(945) account(800) differ(722) }
{ framework(1458) process(801) describ(734) }
{ error(1145) method(1030) estim(1020) }
{ model(2220) cell(1177) simul(1124) }
{ general(901) number(790) one(736) }
{ method(984) reconstruct(947) comput(926) }
{ howev(809) still(633) remain(590) }
{ perform(999) metric(946) measur(919) }
{ research(1085) discuss(1038) issu(1018) }
{ import(1318) role(1303) understand(862) }
{ model(2341) predict(2261) use(1141) }
{ studi(1119) effect(1106) posit(819) }
{ signal(2180) analysi(812) frequenc(800) }
{ sampl(1606) size(1419) use(1276) }
{ use(2086) technolog(871) perceiv(783) }
{ can(981) present(881) function(850) }
{ result(1111) use(1088) new(759) }
{ survey(1388) particip(1329) question(1065) }
{ model(3404) distribut(989) bayesian(671) }
{ can(774) often(719) complex(702) }
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{ inform(2794) health(2639) internet(1427) }
{ system(1976) rule(880) can(841) }
{ measur(2081) correl(1212) valu(896) }
{ imag(1057) registr(996) error(939) }
{ sequenc(1873) structur(1644) protein(1328) }
{ method(1219) similar(1157) match(930) }
{ imag(2830) propos(1344) filter(1198) }
{ network(2748) neural(1063) input(814) }
{ imag(2675) segment(2577) method(1081) }
{ studi(2440) review(1878) systemat(933) }
{ motion(1329) object(1292) video(1091) }
{ assess(1506) score(1403) qualiti(1306) }
{ treatment(1704) effect(941) patient(846) }
{ surgeri(1148) surgic(1085) robot(1054) }
{ 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) }
{ care(1570) inform(1187) nurs(1089) }
{ search(2224) databas(1162) retriev(909) }
{ featur(1941) imag(1645) propos(1176) }
{ case(1353) use(1143) diagnosi(1136) }
{ data(3963) clinic(1234) research(1004) }
{ risk(3053) factor(974) diseas(938) }
{ system(1050) medic(1026) inform(1018) }
{ perform(1367) use(1326) method(1137) }
{ blood(1257) pressur(1144) flow(957) }
{ record(1888) medic(1808) patient(1693) }
{ health(3367) inform(1360) care(1135) }
{ model(3480) simul(1196) paramet(876) }
{ monitor(1329) mobil(1314) devic(1160) }
{ ehr(2073) health(1662) electron(1139) }
{ research(1218) medic(880) student(794) }
{ patient(2837) hospit(1953) medic(668) }
{ model(2656) set(1616) predict(1553) }
{ data(2317) use(1299) case(1017) }
{ age(1611) year(1155) adult(843) }
{ cost(1906) reduc(1198) effect(832) }
{ group(2977) signific(1463) compar(1072) }
{ gene(2352) biolog(1181) express(1162) }
{ intervent(3218) particip(2042) group(1664) }
{ activ(1138) subject(705) human(624) }
{ patient(1821) servic(1111) care(1106) }
{ 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) }
{ drug(1928) target(777) effect(648) }
{ estim(2440) model(1874) function(577) }
{ 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

Five-membered rings are found in a myriad of molecules important in a wide range of areas such as catalysis, nutrition, and drug and agrochemical design. Systematic insight into their largely unexplored chemical space benefits from first principle calculations presented here. This study comprehensively investigates a grand total of 764 different rings, all geometry optimized at the B3LYP/6-311+G(2d,p) level, from the perspective of Quantum Chemical Topology (QCT). For the first time, a 3D space of local topological properties was introduced, in order to characterize rings compactly. This space is called RCP space, after the so-called ring critical point. This space is analogous to BCP space, named after the bond critical point, which compactly and successfully characterizes a chemical bond. The relative positions of the rings in RCP space are determined by the nature of the ring scaffold, such as the heteroatoms within the ring or the number of p-bonds. The summed atomic QCT charges of the five ring atoms revealed five features (number and type of heteroatom, number of p-bonds, substituent and substitution site) that dictate a ring's net charge. Each feature independently contributes toward a ring's net charge. Each substituent has its own distinct and systematic effect on the ring's net charge, irrespective of the ring scaffold. Therefore, this work proves the possibility of designing a ring with specific properties by fine-tuning it through manipulation of these five features.

Resumo Limpo

fivememb ring found myriad molecul import wide rang area catalysi nutrit drug agrochem design systemat insight larg unexplor chemic space benefit first principl calcul present studi comprehens investig grand total differ ring geometri optim blypgdp level perspect quantum chemic topolog qct first time d space local topolog properti introduc order character ring compact space call rcp space socal ring critic point space analog bcp space name bond critic point compact success character chemic bond relat posit ring rcp space determin natur ring scaffold heteroatom within ring number pbond sum atom qct charg five ring atom reveal five featur number type heteroatom number pbond substitu substitut site dictat ring net charg featur independ contribut toward ring net charg substitu distinct systemat effect ring net charg irrespect ring scaffold therefor work prove possibl design ring specif properti finetun manipul five featur

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