J Chem Inf Model - Composition and topology of activity cliff clusters formed by bioactive compounds.

Tópicos

{ activ(1138) subject(705) human(624) }
{ structur(1116) can(940) graph(676) }
{ method(1969) cluster(1462) data(1082) }
{ sampl(1606) size(1419) use(1276) }
{ compound(1573) activ(1297) structur(1058) }
{ can(981) present(881) function(850) }
{ analysi(2126) use(1163) compon(1037) }
{ take(945) account(800) differ(722) }
{ howev(809) still(633) remain(590) }
{ medic(1828) order(1363) alert(1069) }
{ gene(2352) biolog(1181) express(1162) }
{ decis(3086) make(1611) patient(1517) }
{ model(3404) distribut(989) bayesian(671) }
{ method(1219) similar(1157) match(930) }
{ treatment(1704) effect(941) patient(846) }
{ framework(1458) process(801) describ(734) }
{ chang(1828) time(1643) increas(1301) }
{ data(3963) clinic(1234) research(1004) }
{ visual(1396) interact(850) tool(830) }
{ spatial(1525) area(1432) region(1030) }
{ patient(2837) hospit(1953) medic(668) }
{ group(2977) signific(1463) compar(1072) }
{ high(1669) rate(1365) level(1280) }
{ use(976) code(926) identifi(902) }
{ imag(1947) propos(1133) code(1026) }
{ measur(2081) correl(1212) valu(896) }
{ imag(1057) registr(996) error(939) }
{ network(2748) neural(1063) input(814) }
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{ model(3480) simul(1196) paramet(876) }
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{ ehr(2073) health(1662) electron(1139) }
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{ data(2317) use(1299) case(1017) }
{ age(1611) year(1155) adult(843) }
{ signal(2180) analysi(812) frequenc(800) }
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{ intervent(3218) particip(2042) group(1664) }
{ time(1939) patient(1703) rate(768) }
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{ survey(1388) particip(1329) question(1065) }
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{ method(2212) result(1239) propos(1039) }
{ detect(2391) sensit(1101) algorithm(908) }

Resumo

The assessment of activity cliffs has thus far mostly focused on compound pairs, although the majority of activity cliffs are not formed in isolation but in a coordinated manner involving multiple active compounds and cliffs. However, the composition of coordinated activity cliff configurations and their topologies are unknown. Therefore, we have identified all activity cliff configurations formed by currently available bioactive compounds and analyzed them in network representations where activity cliff configurations occur as clusters. The composition, topology, frequency of occurrence, and target distribution of activity cliff clusters have been determined. A limited number of large cliff clusters with unique topologies were identified that were centers of activity cliff formation. These clusters originated from a small number of target sets. However, most clusters were of small to moderate size. Three basic topologies were sufficient to describe recurrent activity cliff cluster motifs/topologies. For example, frequently occurring clusters with star topology determined the scale-free character of the global activity cliff network and represented a characteristic activity cliff configuration. Large clusters with complex topology were often found to contain different combinations of basic topologies. Our study provides a first view of activity cliff configurations formed by currently available bioactive compounds and of the recurrent topologies of activity cliff clusters. Activity cliff clusters of defined topology can be selected, and from compounds forming the clusters, SAR information can be obtained. The SAR information of activity cliff clusters sharing a/one specific activity and topology can be compared.

Resumo Limpo

assess activ cliff thus far most focus compound pair although major activ cliff form isol coordin manner involv multipl activ compound cliff howev composit coordin activ cliff configur topolog unknown therefor identifi activ cliff configur form current avail bioactiv compound analyz network represent activ cliff configur occur cluster composit topolog frequenc occurr target distribut activ cliff cluster determin limit number larg cliff cluster uniqu topolog identifi center activ cliff format cluster origin small number target set howev cluster small moder size three basic topolog suffici describ recurr activ cliff cluster motifstopolog exampl frequent occur cluster star topolog determin scalefre charact global activ cliff network repres characterist activ cliff configur larg cluster complex topolog often found contain differ combin basic topolog studi provid first view activ cliff configur form current avail bioactiv compound recurr topolog activ cliff cluster activ cliff cluster defin topolog can select compound form cluster sar inform can obtain sar inform activ cliff cluster share aon specif activ topolog can compar

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