J Chem Inf Model - Beyond terrestrial biology: charting the chemical universe of a-amino acid structures.

Tópicos

{ structur(1116) can(940) graph(676) }
{ sequenc(1873) structur(1644) protein(1328) }
{ import(1318) role(1303) understand(862) }
{ compound(1573) activ(1297) structur(1058) }
{ method(1557) propos(1049) approach(1037) }
{ analysi(2126) use(1163) compon(1037) }
{ data(1714) softwar(1251) tool(1186) }
{ system(1976) rule(880) can(841) }
{ general(901) number(790) one(736) }
{ howev(809) still(633) remain(590) }
{ gene(2352) biolog(1181) express(1162) }
{ use(1733) differ(960) four(931) }
{ extract(1171) text(1153) clinic(932) }
{ imag(1947) propos(1133) code(1026) }
{ network(2748) neural(1063) input(814) }
{ framework(1458) process(801) describ(734) }
{ learn(2355) train(1041) set(1003) }
{ algorithm(1844) comput(1787) effici(935) }
{ model(2220) cell(1177) simul(1124) }
{ search(2224) databas(1162) retriev(909) }
{ studi(1410) differ(1259) use(1210) }
{ model(2341) predict(2261) use(1141) }
{ ehr(2073) health(1662) electron(1139) }
{ state(1844) use(1261) util(961) }
{ patient(2837) hospit(1953) medic(668) }
{ model(2656) set(1616) predict(1553) }
{ cost(1906) reduc(1198) effect(832) }
{ sampl(1606) size(1419) use(1276) }
{ first(2504) two(1366) second(1323) }
{ activ(1138) subject(705) human(624) }
{ use(2086) technolog(871) perceiv(783) }
{ high(1669) rate(1365) level(1280) }
{ result(1111) use(1088) new(759) }
{ estim(2440) model(1874) function(577) }
{ model(3404) distribut(989) bayesian(671) }
{ can(774) often(719) complex(702) }
{ data(1737) use(1416) pattern(1282) }
{ inform(2794) health(2639) internet(1427) }
{ measur(2081) correl(1212) valu(896) }
{ imag(1057) registr(996) error(939) }
{ bind(1733) structur(1185) ligand(1036) }
{ method(1219) similar(1157) match(930) }
{ featur(3375) classif(2383) classifi(1994) }
{ imag(2830) propos(1344) filter(1198) }
{ imag(2675) segment(2577) method(1081) }
{ patient(2315) diseas(1263) diabet(1191) }
{ take(945) account(800) differ(722) }
{ 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) }
{ problem(2511) optim(1539) algorithm(950) }
{ error(1145) method(1030) estim(1020) }
{ chang(1828) time(1643) increas(1301) }
{ concept(1167) ontolog(924) domain(897) }
{ clinic(1479) use(1117) guidelin(835) }
{ design(1359) user(1324) use(1319) }
{ control(1307) perform(991) simul(935) }
{ care(1570) inform(1187) nurs(1089) }
{ method(984) reconstruct(947) comput(926) }
{ featur(1941) imag(1645) propos(1176) }
{ case(1353) use(1143) diagnosi(1136) }
{ data(3963) clinic(1234) research(1004) }
{ risk(3053) factor(974) diseas(938) }
{ perform(999) metric(946) measur(919) }
{ research(1085) discuss(1038) issu(1018) }
{ system(1050) medic(1026) inform(1018) }
{ visual(1396) interact(850) tool(830) }
{ perform(1367) use(1326) method(1137) }
{ 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) }
{ monitor(1329) mobil(1314) devic(1160) }
{ research(1218) medic(880) student(794) }
{ 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) }
{ data(3008) multipl(1320) sourc(1022) }
{ intervent(3218) particip(2042) group(1664) }
{ time(1939) patient(1703) rate(768) }
{ patient(1821) servic(1111) care(1106) }
{ can(981) present(881) function(850) }
{ health(1844) social(1437) communiti(874) }
{ cancer(2502) breast(956) screen(824) }
{ use(976) code(926) identifi(902) }
{ drug(1928) target(777) effect(648) }
{ implement(1333) system(1263) develop(1122) }
{ survey(1388) particip(1329) question(1065) }
{ 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

a-Amino acids are fundamental to biochemistry as the monomeric building blocks with which cells construct proteins according to genetic instructions. However, the 20 amino acids of the standard genetic code represent a tiny fraction of the number of a-amino acid chemical structures that could plausibly play such a role, both from the perspective of natural processes by which life emerged and evolved, and from the perspective of human-engineered genetically coded proteins. Until now, efforts to describe the structures comprising this broader set, or even estimate their number, have been hampered by the complex combinatorial properties of organic molecules. Here, we use computer software based on graph theory and constructive combinatorics in order to conduct an efficient and exhaustive search of the chemical structures implied by two careful and precise definitions of the a-amino acids relevant to coded biological proteins. Our results include two virtual libraries of a-amino acid structures corresponding to these different approaches, comprising 121044 and 3846 structures, respectively, and suggest a simple approach to exploring much larger, as yet uncomputed, libraries of interest.

Resumo Limpo

aamino acid fundament biochemistri monomer build block cell construct protein accord genet instruct howev amino acid standard genet code repres tini fraction number aamino acid chemic structur plausibl play role perspect natur process life emerg evolv perspect humanengin genet code protein now effort describ structur compris broader set even estim number hamper complex combinatori properti organ molecul use comput softwar base graph theori construct combinator order conduct effici exhaust search chemic structur impli two care precis definit aamino acid relev code biolog protein result includ two virtual librari aamino acid structur correspond differ approach compris structur respect suggest simpl approach explor much larger yet uncomput librari interest

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