J Chem Inf Model - DEKOIS: demanding evaluation kits for objective in silico screening--a versatile tool for benchmarking docking programs and scoring functions.

Tópicos

{ perform(999) metric(946) measur(919) }
{ method(1557) propos(1049) approach(1037) }
{ method(2212) result(1239) propos(1039) }
{ assess(1506) score(1403) qualiti(1306) }
{ data(3963) clinic(1234) research(1004) }
{ health(3367) inform(1360) care(1135) }
{ method(1969) cluster(1462) data(1082) }
{ bind(1733) structur(1185) ligand(1036) }
{ visual(1396) interact(850) tool(830) }
{ structur(1116) can(940) graph(676) }
{ cancer(2502) breast(956) screen(824) }
{ imag(1947) propos(1133) code(1026) }
{ data(1737) use(1416) pattern(1282) }
{ imag(2830) propos(1344) filter(1198) }
{ imag(2675) segment(2577) method(1081) }
{ model(2341) predict(2261) use(1141) }
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{ extract(1171) text(1153) clinic(932) }
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{ record(1888) medic(1808) patient(1693) }
{ model(3480) simul(1196) paramet(876) }
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{ ehr(2073) health(1662) electron(1139) }
{ patient(2837) hospit(1953) medic(668) }
{ model(2656) set(1616) predict(1553) }
{ 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) }
{ sampl(1606) size(1419) use(1276) }
{ gene(2352) biolog(1181) express(1162) }
{ first(2504) two(1366) second(1323) }
{ intervent(3218) particip(2042) group(1664) }
{ can(981) present(881) function(850) }
{ analysi(2126) use(1163) compon(1037) }
{ health(1844) social(1437) communiti(874) }
{ use(976) code(926) identifi(902) }
{ use(1733) differ(960) four(931) }
{ drug(1928) target(777) effect(648) }
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{ implement(1333) system(1263) develop(1122) }
{ survey(1388) particip(1329) question(1065) }
{ estim(2440) model(1874) function(577) }
{ decis(3086) make(1611) patient(1517) }
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{ activ(1452) weight(1219) physic(1104) }
{ detect(2391) sensit(1101) algorithm(908) }

Resumo

For widely applied in silico screening techniques success depends on the rational selection of an appropriate method. We herein present a fast, versatile, and robust method to construct demanding evaluation kits for objective in silico screening (DEKOIS). This automated process enables creating tailor-made decoy sets for any given sets of bioactives. It facilitates a target-dependent validation of docking algorithms and scoring functions helping to save time and resources. We have developed metrics for assessing and improving decoy set quality and employ them to investigate how decoy embedding affects docking. We demonstrate that screening performance is target-dependent and can be impaired by latent actives in the decoy set (LADS) or enhanced by poor decoy embedding. The presented method allows extending and complementing the collection of publicly available high quality decoy sets toward new target space. All present and future DEKOIS data sets will be made accessible at www.dekois.com.

Resumo Limpo

wide appli silico screen techniqu success depend ration select appropri method herein present fast versatil robust method construct demand evalu kit object silico screen dekoi autom process enabl creat tailormad decoy set given set bioactiv facilit targetdepend valid dock algorithm score function help save time resourc develop metric assess improv decoy set qualiti employ investig decoy embed affect dock demonstr screen perform targetdepend can impair latent activ decoy set lad enhanc poor decoy embed present method allow extend complement collect public avail high qualiti decoy set toward new target space present futur dekoi data set will made access wwwdekoiscom

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