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Results 1 to 25 of 11985

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Modeling, Informatics, and the Quest for ReproducibilityWALTERS, W. Patrick.Journal of chemical information and modeling. 2013, Vol 53, Num 7, pp 1529-1530, issn 1549-9596, 2 p.Article

Scaffold Hopping by Fragment ReplacementVAINIO, Mikko J; KOGEJ, Thierry; RAUBACHER, Florian et al.Journal of chemical information and modeling. 2013, Vol 53, Num 7, pp 1825-1835, issn 1549-9596, 11 p.Article

Design of a Three-Dimensional Multitarget Activity LandscapeDE LA VEGA DE LEON, Antonio; BAJORATH, Jürgen.Journal of chemical information and modeling. 2012, Vol 52, Num 11, pp 2876-2883, issn 1549-9596, 8 p.Article

Lessons Learned from Molecular Scaffold AnalysisYE HU; STUMPFE, Dagmar; BAJORATH, Jürgen et al.Journal of chemical information and modeling. 2011, Vol 51, Num 8, pp 1742-1753, issn 1549-9596, 12 p.Article

Combination of kernel PCA and linear support vector machine for modeling a nonlinear relationship between bioactivity and molecular descriptorsFU, Guang-Hui; CAO, Dong-Sheng; XU, Qing-Song et al.Journal of chemometrics. 2011, Vol 25, Num 1-2, pp 92-99, issn 0886-9383, 8 p.Article

On estimating model complexity and prediction errors in multivariate calibration: generalized resampling by random sample weighting (RSW)XU, L; XU, Q.-S; YANG, M et al.Journal of chemometrics. 2011, Vol 25, Num 1-2, pp 51-58, issn 0886-9383, 8 p.Article

Paul Sabatier et l'abbé Jean Baptiste Senderens, témoins lointains d'une « laïcité positive » = Paul Sabatier and Father Jean Baptiste Senderens, distant witnesses of a French positive secularismCOUDERC, François; ONG-MEANG, Varravaddheay.Comptes rendus. Chimie. 2011, Vol 14, Num 5, pp 516-523, issn 1631-0748, 8 p.Article

Accurate Specification of Molecular Structures: The Case for Zero-Order Bonds and Explicit Hydrogen CountingCLARK, Alex M.Journal of chemical information and modeling. 2011, Vol 51, Num 12, pp 3149-3157, issn 1549-9596, 9 p.Article

Characterization of a comprehensive flavor databaseMARTINEZ-MAYORGA, Karina; PEPPARD, Terry L; YONGYE, Austin B et al.Journal of chemometrics. 2011, Vol 25, Num 9-10, pp 550-560, issn 0886-9383, 11 p.Article

Component recognition with three-dimensional fluorescence spectra based on non-negative matrix factorizationSHAOHUI YU; YUJUN ZHANG; WENQING LIU et al.Journal of chemometrics. 2011, Vol 25, Num 11-12, pp 586-591, issn 0886-9383, 6 p.Article

Multivariate quality control solved by one-class partial least squares regression: identification of adulterated peanut oils by mid-infrared spectroscopyLU XU; CAI, Chen-Bo; DENG, De-Hua et al.Journal of chemometrics. 2011, Vol 25, Num 9-10, pp 568-574, issn 0886-9383, 7 p.Article

Observation-based missing data methods for exploratory data analysis to unveil the connection between observations and variables in latent subspace modelsCAMACHO, Jose.Journal of chemometrics. 2011, Vol 25, Num 11-12, pp 592-600, issn 0886-9383, 9 p.Article

Tracy―Widom statistic for the largest eigenvalue of autoscaled real matricesSACCENTI, Edoardo; SMILDE, Age K; WESTERHUIS, Johan A et al.Journal of chemometrics. 2011, Vol 25, Num 11-12, pp 644-652, issn 0886-9383, 9 p.Article

Preventing over-fitting in PLS calibration models of near-infrared (NIR) spectroscopy data using regression coefficientsGOWEN, A. A; DOWNEY, G; ESQUERRE, C et al.Journal of chemometrics. 2011, Vol 25, Num 7-8, pp 375-381, issn 0886-9383, 7 p.Conference Paper

A diagonal measure and a local distance matrix to display relations between objects and variablesTOTH, Gergely; SZEPESVARY, Pál.Journal of chemometrics. 2010, Vol 24, Num 1-2, pp 14-21, issn 0886-9383, 8 p.Article

An efficient nonlinear programming strategy for PCA models with incomplete data setsLOPEZ-NEGRETE DE LA FUENTE, Rodrigo; GARCIA-MUNOZ, Salvador; BIEGLER, Lorenz T et al.Journal of chemometrics. 2010, Vol 24, Num 5-6, pp 301-311, issn 0886-9383, 11 p.Article

Heteroscedastic controlled calibration model applied to analytical chemistryBLAS, Betsabé; SANDOVAL, Mônica C.Journal of chemometrics. 2010, Vol 24, Num 5-6, pp 241-248, issn 0886-9383, 8 p.Article

Local chemometrics for samples and variables: optimizing calibration and standardization processesIGNE, Benoit; HURBURGH, Charles R.Journal of chemometrics. 2010, Vol 24, Num 1-2, pp 75-86, issn 0886-9383, 12 p.Article

Non-parametric permutation test for the discrimination of float glass samples based on LIBS spectraMCLNTEE, Erin; VIGLINO, Emilie; KUMOR, Stephanie et al.Journal of chemometrics. 2010, Vol 24, Num 5-6, pp 312-319, issn 0886-9383, 8 p.Article

On further application of r2m as a metric for validation of QSAR modelsMITRA, Indrani; PARTHA PRATIM ROY; KAR, Supratik et al.Journal of chemometrics. 2010, Vol 24, Num 1-2, pp 22-33, issn 0886-9383, 12 p.Article

Prediction of aqueous solubility of druglike organic compounds using partial least squares, back-propagation network and support vector machineCAO, Dong-Sheng; XU, Qing-Song; LIANG, Yi-Zeng et al.Journal of chemometrics. 2010, Vol 24, Num 9-10, pp 584-595, issn 0886-9383, 12 p.Article

Correlation Analyses on Binding Affinity of Substituted Benzenesulfonamides with Carbonic Anhydrase Using ab Initio MO Calculations on Their Complex StructuresYOSHIDA, Tatsusada; MUNEI, Yohei; HITAOKA, Seiji et al.Journal of chemical information and modeling. 2010, Vol 50, Num 5, pp 850-860, issn 1549-9596, 11 p.Article

On the separation of classes: can the Fisher criterion be improved upon when classes have unequal variance-covariance structure?MAGNUS ABERG, K; JACOBSSON, Sven P.Journal of chemometrics. 2010, Vol 24, Num 11-12, pp 650-654, issn 0886-9383, 5 p.Article

Subtype Selectivity of Dopamine Receptor Ligands: Insights from Structure and Ligand-Based MethodsQI WANG; MACH, Robert H; LUEDTKE, Robert R et al.Journal of chemical information and modeling. 2010, Vol 50, Num 11, pp 1970-1985, issn 1549-9596, 16 p.Article

Variable selection in regression-a tutorialANDERSEN, C. M; BRO, R.Journal of chemometrics. 2010, Vol 24, Num 11-12, pp 728-737, issn 0886-9383, 10 p.Article

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