J Chem Inf Model - Jackknife-based selection of Gram-Schmidt orthogonalized descriptors in QSAR.

Tópicos

{ estim(2440) model(1874) function(577) }
{ compound(1573) activ(1297) structur(1058) }
{ error(1145) method(1030) estim(1020) }
{ cost(1906) reduc(1198) effect(832) }
{ method(1969) cluster(1462) data(1082) }
{ model(3404) distribut(989) bayesian(671) }
{ take(945) account(800) differ(722) }
{ state(1844) use(1261) util(961) }
{ sampl(1606) size(1419) use(1276) }
{ data(3008) multipl(1320) sourc(1022) }
{ result(1111) use(1088) new(759) }
{ survey(1388) particip(1329) question(1065) }
{ assess(1506) score(1403) qualiti(1306) }
{ search(2224) databas(1162) retriev(909) }
{ perform(1367) use(1326) method(1137) }
{ use(1733) differ(960) four(931) }
{ decis(3086) make(1611) patient(1517) }
{ imag(1947) propos(1133) code(1026) }
{ measur(2081) correl(1212) valu(896) }
{ imag(2675) segment(2577) method(1081) }
{ model(2220) cell(1177) simul(1124) }
{ method(984) reconstruct(947) comput(926) }
{ studi(1410) differ(1259) use(1210) }
{ model(2341) predict(2261) use(1141) }
{ model(3480) simul(1196) paramet(876) }
{ model(2656) set(1616) predict(1553) }
{ data(2317) use(1299) case(1017) }
{ age(1611) year(1155) adult(843) }
{ can(981) present(881) function(850) }
{ health(1844) social(1437) communiti(874) }
{ implement(1333) system(1263) develop(1122) }
{ can(774) often(719) complex(702) }
{ data(1737) use(1416) pattern(1282) }
{ inform(2794) health(2639) internet(1427) }
{ system(1976) rule(880) can(841) }
{ imag(1057) registr(996) error(939) }
{ bind(1733) structur(1185) ligand(1036) }
{ sequenc(1873) structur(1644) protein(1328) }
{ method(1219) similar(1157) match(930) }
{ featur(3375) classif(2383) classifi(1994) }
{ imag(2830) propos(1344) filter(1198) }
{ network(2748) neural(1063) input(814) }
{ patient(2315) diseas(1263) diabet(1191) }
{ studi(2440) review(1878) systemat(933) }
{ motion(1329) object(1292) video(1091) }
{ treatment(1704) effect(941) patient(846) }
{ surgeri(1148) surgic(1085) robot(1054) }
{ framework(1458) process(801) describ(734) }
{ problem(2511) optim(1539) algorithm(950) }
{ chang(1828) time(1643) increas(1301) }
{ learn(2355) train(1041) set(1003) }
{ concept(1167) ontolog(924) domain(897) }
{ clinic(1479) use(1117) guidelin(835) }
{ 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) }
{ general(901) number(790) one(736) }
{ featur(1941) imag(1645) propos(1176) }
{ case(1353) use(1143) diagnosi(1136) }
{ howev(809) still(633) remain(590) }
{ 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) }
{ import(1318) role(1303) understand(862) }
{ visual(1396) interact(850) tool(830) }
{ 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) }
{ monitor(1329) mobil(1314) devic(1160) }
{ ehr(2073) health(1662) electron(1139) }
{ research(1218) medic(880) student(794) }
{ patient(2837) hospit(1953) medic(668) }
{ medic(1828) order(1363) alert(1069) }
{ signal(2180) analysi(812) frequenc(800) }
{ group(2977) signific(1463) compar(1072) }
{ gene(2352) biolog(1181) express(1162) }
{ first(2504) two(1366) second(1323) }
{ intervent(3218) particip(2042) group(1664) }
{ activ(1138) subject(705) human(624) }
{ time(1939) patient(1703) rate(768) }
{ patient(1821) servic(1111) care(1106) }
{ use(2086) technolog(871) perceiv(783) }
{ analysi(2126) use(1163) compon(1037) }
{ structur(1116) can(940) graph(676) }
{ high(1669) rate(1365) level(1280) }
{ cancer(2502) breast(956) screen(824) }
{ use(976) code(926) identifi(902) }
{ drug(1928) target(777) effect(648) }
{ process(1125) use(805) approach(778) }
{ activ(1452) weight(1219) physic(1104) }
{ method(2212) result(1239) propos(1039) }
{ detect(2391) sensit(1101) algorithm(908) }

Resumo

This study is an implementation of a robust jackknife-based descriptor selection procedure assisted with Gram-Schmidt orthogonalization. Selwood data including 31 molecules and 53 descriptors was considered in this study. Both multiple linear regression (MLR) and partial least squares (PLS) regression methods were applied during the jackknife procedures, and the desired results were obtained when using PLS regression on both autoscaled and orthogonalized data sets. Having used the Gram-Schmidt technique, descriptors were all orthogonalized, and their number was reduced to 30. A reproducible set of descriptors was obtained when PLS-jackknife was applied to the Gram-Schmidt orthogonalized data. The simple statistical t-test was applied to determine the significance of the obtained regression coefficients from jackknife resampling.Increasing the sample size, descriptors, based on their information content, were introduced into the model one by one and were sorted. The number of validated descriptors was in proportion with the sample size in the jackknife. The PLS-jackknife parameters, such as sample size and number and number of latent variables in PLS, and the starting descriptor in Gram-Schmidt orthogonalization were investigated and optimized.Applying PLS-jackknife to orthogonalized data in the optimized condition, five descriptors were validated with q?TOT2 ) 0.693 and R? ) 0.811. Compared to the previous reports, the obtained results are satisfactory.

Resumo Limpo

studi implement robust jackknifebas descriptor select procedur assist gramschmidt orthogon selwood data includ molecul descriptor consid studi multipl linear regress mlr partial least squar pls regress method appli jackknif procedur desir result obtain use pls regress autosc orthogon data set use gramschmidt techniqu descriptor orthogon number reduc reproduc set descriptor obtain plsjackknif appli gramschmidt orthogon data simpl statist ttest appli determin signific obtain regress coeffici jackknif resamplingincreas sampl size descriptor base inform content introduc model one one sort number valid descriptor proport sampl size jackknif plsjackknif paramet sampl size number number latent variabl pls start descriptor gramschmidt orthogon investig optimizedappli plsjackknif orthogon data optim condit five descriptor valid qtot r compar previous report obtain result satisfactori

Resumos Similares

J Chem Inf Model - Estimation of environment-related properties of chemicals for design of sustainable processes: development of group-contribution+ (GC+) property models and uncertainty analysis. ( 0,773023605811784 )
Comput Methods Programs Biomed - Bayesian Decision Trees for predicting survival of patients: a study on the US National Trauma Data Bank. ( 0,77193023561705 )
Lifetime Data Anal - Imputation for semiparametric transformation models with biased-sampling data. ( 0,73235639076952 )
Res Synth Methods - Robust variance estimation with dependent effect sizes: practical considerations including a software tutorial in Stata and spss. ( 0,731670746032539 )
Lifetime Data Anal - Estimating treatment effects on the marginal recurrent event mean in the presence of a terminating event. ( 0,730157470114786 )
Lifetime Data Anal - Regression analysis for cumulative incidence probability under competing risks and left-truncated sampling. ( 0,727446503011965 )
Med Decis Making - Calculating Utility Decrements Associated With an Adverse Event: Marginal Tobit and CLAD Coefficients Should Be Used With Caution. ( 0,723200963805134 )
Med Decis Making - Generalized additive models for the analysis of EQ-5D utility data. ( 0,721131018093334 )
Neural Comput - ParceLiNGAM: a causal ordering method robust against latent confounders. ( 0,71778091922039 )
Lifetime Data Anal - Pseudo-observations for competing risks with covariate dependent censoring. ( 0,711148543712693 )
Lifetime Data Anal - A generalization of Turnbull's estimator for nonparametric estimation of the conditional survival function with interval-censored data. ( 0,709290337947131 )
Lifetime Data Anal - Local linear estimation of concordance probability with application to covariate effects models on association for bivariate failure-time data. ( 0,705860308005497 )
Neural Comput - Reliability of information-based integration of EEG and fMRI data: a simulation study. ( 0,705283691415176 )
Comput Methods Programs Biomed - mmm: an R package for analyzing multivariate longitudinal data with multivariate marginal models. ( 0,704831170345913 )
Lifetime Data Anal - Semiparametric methods for center effect measures based on the ratio of survival functions. ( 0,70320050096171 )
Lifetime Data Anal - Marginal semiparametric multivariate accelerated failure time model with generalized estimating equations. ( 0,702965730430813 )
Res Synth Methods - Semiparametric hazard function estimation in meta-analysis for time to event data. ( 0,701673189095835 )
Med Decis Making - Eliciting benefit-risk preferences and probability-weighted utility using choice-format conjoint analysis. ( 0,701013427688693 )
Res Synth Methods - Robust variance estimation in meta-regression with dependent effect size estimates. ( 0,700362066057748 )
Lifetime Data Anal - Regression analysis based on conditional likelihood approach under semi-competing risks data. ( 0,69894186288631 )
J. Comput. Biol. - An optimization-based sampling scheme for phylogenetic trees. ( 0,698797066591962 )
Lifetime Data Anal - Estimation of odds of concordance based on the Aalen additive model. ( 0,696599899623659 )
Lifetime Data Anal - Nonparametric quasi-likelihood for right censored data. ( 0,696117023449945 )
Comput Methods Programs Biomed - Flexible multivariate marginal models for analyzing multivariate longitudinal data, with applications in R. ( 0,694017949959526 )
Res Synth Methods - Combining study outcome measures using dominance adjusted weights. ( 0,693659832876828 )
Lifetime Data Anal - A two-stage estimation in the Clayton-Oakes model with marginal linear transformation models for multivariate failure time data. ( 0,691918448685327 )
Comput Methods Programs Biomed - A simulation procedure based on copulas to generate clustered multi-state survival data. ( 0,689736859719621 )
Med Decis Making - Underestimation of uncertainties in health utilities derived from mapping algorithms involving health-related quality-of-life measures: statistical explanations and potential remedies. ( 0,689305095056216 )
Med Decis Making - Regression estimators for generic health-related quality of life and quality-adjusted life years. ( 0,688905955998227 )
Lifetime Data Anal - A proportional hazards regression model with change-points in the baseline function. ( 0,686032016388605 )
Lifetime Data Anal - Likelihood ratio procedures and tests of fit in parametric and semiparametric copula models with censored data. ( 0,685915308398802 )
Lifetime Data Anal - Estimation in a competing risks proportional hazards model under length-biased sampling with censoring. ( 0,682569666085345 )
Lifetime Data Anal - A hierarchical frailty model applied to two-generation melanoma data. ( 0,682125987018792 )
Comput Math Methods Med - Application of seemingly unrelated regression in medical data with intermittently observed time-dependent covariates. ( 0,681862433573531 )
Lifetime Data Anal - Predictive comparison of joint longitudinal-survival modeling: a case study illustrating competing approaches. ( 0,68043447639279 )
Lifetime Data Anal - Events per variable for risk differences and relative risks using pseudo-observations. ( 0,6797949548889 )
Lifetime Data Anal - Nonparametric estimation of the cumulative intensities in an interval censored competing risks model. ( 0,678665481547845 )
Lifetime Data Anal - Robust inference in discrete hazard models for randomized clinical trials. ( 0,678152655018948 )
Lifetime Data Anal - Profile local linear estimation of generalized semiparametric regression model for longitudinal data. ( 0,67729205995619 )
Lifetime Data Anal - Estimation of treatment effects based on possibly misspecified Cox regression. ( 0,676070909595774 )
Comput Biol Chem - piClust: a density based piRNA clustering algorithm. ( 0,672312224986127 )
Lifetime Data Anal - A pool-adjacent-violators type algorithm for non-parametric estimation of current status data with dependent censoring. ( 0,670856790547555 )
Med Decis Making - Adjusting survival time estimates to account for treatment switching in randomized controlled trials--an economic evaluation context: methods, limitations, and recommendations. ( 0,667094554991155 )
Lifetime Data Anal - Evaluating hospital readmission rates in dialysis facilities; adjusting for hospital effects. ( 0,666607415307472 )
Med Decis Making - Strategies for efficient computation of the expected value of partial perfect information. ( 0,6648903061653 )
Lifetime Data Anal - On estimation of linear transformation models with nested case-control sampling. ( 0,663387308557849 )
Lifetime Data Anal - Semiparametric additive marginal regression models for multiple type recurrent events. ( 0,663321079530215 )
Lifetime Data Anal - Computationally simple estimation and improved efficiency for special cases of double truncation. ( 0,662595361913284 )
Neural Comput - Firing variability is higher than deduced from the empirical coefficient of variation. ( 0,662423691125267 )
Res Synth Methods - Comparison of statistical inferences from the DerSimonian-Laird and alternative random-effects model meta-analyses - an empirical assessment of 920 Cochrane primary outcome meta-analyses. ( 0,661019455172093 )
Lifetime Data Anal - Additive-multiplicative rates model for recurrent events. ( 0,658909662579245 )
Lifetime Data Anal - Misclassification of current status data. ( 0,65774970103797 )
IEEE Trans Image Process - Nonlinearity detection in hyperspectral images using a polynomial post-nonlinear mixing model. ( 0,657024305215851 )
Brief. Bioinformatics - On the validity of time-dependent AUC estimators. ( 0,65523791304008 )
IEEE Trans Image Process - Missing texture reconstruction method based on error reduction algorithm using Fourier transform magnitude estimation scheme. ( 0,654953781629028 )
Lifetime Data Anal - Simultaneous marginal survival estimators when doubly censored data is present. ( 0,65433457707615 )
Res Synth Methods - Meta-analysis of time-to-event data: a comparison of two-stage methods. ( 0,654223101119926 )
Comput Methods Programs Biomed - Mixture and non-mixture cure fraction models based on the generalized modified Weibull distribution with an application to gastric cancer data. ( 0,653429338989037 )
Lifetime Data Anal - Quantifying the average of the time-varying hazard ratio via a class of transformations. ( 0,652073966809095 )
Lifetime Data Anal - Semiparametric analysis of recurrent events: artificial censoring, truncation, pairwise estimation and inference. ( 0,648680870266428 )
Lifetime Data Anal - Proportional hazards regression in the presence of missing study eligibility information. ( 0,647511125019607 )
J Chem Inf Model - Data set modelability by QSAR. ( 0,646162342755964 )
Comput Methods Programs Biomed - Poisson regression models outperform the geometrical model in estimating the peak-to-trough ratio of seasonal variation: a simulation study. ( 0,646006414066462 )
Lifetime Data Anal - Robust methods to improve efficiency and reduce bias in estimating survival curves in randomized clinical trials. ( 0,644568746642606 )
Lifetime Data Anal - Nonparametric estimation of current status data with dependent censoring. ( 0,643854606234684 )
Res Synth Methods - Multivariate meta-analysis using individual participant data. ( 0,643523556429885 )
Comput Math Methods Med - Gray's time-varying coefficients model for posttransplant survival of pediatric liver transplant recipients with a diagnosis of cancer. ( 0,636654059169947 )
Neural Comput - Least squares estimation without priors or supervision. ( 0,634647353755709 )
Med Biol Eng Comput - Non-invasive continuous glucose monitoring: improved accuracy of point and trend estimates of the Multisensor system. ( 0,634522745029144 )
Lifetime Data Anal - Matched survival data in a co-twin control design. ( 0,634408564573433 )
Lifetime Data Anal - Cox regression for mixed case interval-censored data with covariate errors. ( 0,633336676849984 )
Lifetime Data Anal - Regression analysis of informative current status data with the additive hazards model. ( 0,632827897627083 )
Spat Spatiotemporal Epidemiol - The use of sampling weights in Bayesian hierarchical models for small area estimation. ( 0,632181725583928 )
Lifetime Data Anal - Proportional hazards regression with interval censored data using an inverse probability weight. ( 0,63217914104478 )
IEEE Trans Pattern Anal Mach Intell - Maximum Likelihood Estimation of Depth Maps Using Photometric Stereo. ( 0,632083267217479 )
Lifetime Data Anal - A general joint model for longitudinal measurements and competing risks survival data with heterogeneous random effects. ( 0,628919470437409 )
Lifetime Data Anal - The beta modified Weibull distribution. ( 0,62711863759858 )
Neural Comput - On quadrature methods for refractory point process likelihoods. ( 0,62697625697001 )
Med Decis Making - A framework for estimating health state utility values within a discrete choice experiment: modeling risky choices. ( 0,624474966620315 )
J Chem Inf Model - A robust boosting regression tree with applications in quantitative structure-activity relationship studies of organic compounds. ( 0,623840641412674 )
Med Decis Making - Scoring the 5-level EQ-5D: can latent utilities derived from a discrete choice model be transformed to health utilities derived from time tradeoff tasks? ( 0,62259989419304 )
Neural Comput - Self-consistent learning of the environment. ( 0,622578787475654 )
Comput Methods Programs Biomed - Model based period analysis of absolute and relative survival with R: data preparation, model fitting and derivation of survival estimates. ( 0,621345034374053 )
Lifetime Data Anal - Non-crossing weighted kernel quantile regression with right censored data. ( 0,620634941560667 )
Lifetime Data Anal - Empirical receiver operating characteristic curve for two-sample comparison with cure fractions. ( 0,61982410423503 )
Neural Comput - A Monte Carlo Metropolis-Hastings algorithm for sampling from distributions with intractable normalizing constants. ( 0,618915624344896 )
Lifetime Data Anal - Efficiency improvement in a class of survival models through model-free covariate incorporation. ( 0,617689610137529 )
Methods Inf Med - Regularization for generalized additive mixed models by likelihood-based boosting. ( 0,613426009280243 )
Comput Methods Programs Biomed - A warning concerning the estimation of multinomial logistic models with correlated responses in SAS. ( 0,613415665512672 )
Lifetime Data Anal - Nonparametric estimation with recurrent competing risks data. ( 0,611317594505308 )
Med Decis Making - Methods for estimating subgroup effects in cost-effectiveness analyses that use observational data. ( 0,611248419811595 )
J. Comput. Biol. - Improved harmonic mean estimator for phylogenetic model evidence. ( 0,610309162540977 )
Lifetime Data Anal - Survival estimation through the cumulative hazard function with monotone natural cubic splines. ( 0,609760018050443 )
Lifetime Data Anal - Censored quantile regression for residual lifetimes. ( 0,609402739168114 )
Lifetime Data Anal - Estimation of cumulative incidence functions when the lifetime distributions are uniformly stochastically ordered. ( 0,608421030752208 )
Neural Comput - A framework for evaluating pairwise and multiway synchrony among stimulus-driven neurons. ( 0,608179026201125 )
Med Decis Making - Do different methods of modeling statin treatment effectiveness influence the optimal decision? ( 0,607808269899906 )
Neural Comput - An estimation of generalized bradley-terry models based on the em algorithm. ( 0,607142853139503 )
Lifetime Data Anal - Comparison of estimators in nested case-control studies with multiple outcomes. ( 0,606722483937176 )
Lifetime Data Anal - Statistical inference based on the nonparametric maximum likelihood estimator under double-truncation. ( 0,606427512528711 )