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Outliers detection in the statistical accuracy test of a pK a prediction

https://doi.org/10.1007/s10910-009-9609-2
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What this work says

Outgoing claims: the papers this work cites, builds on, or argues with.

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Regression Diagnostics
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Robust Regression and Outlier Detection
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Sensitivity Analysis in Linear Regression
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PH-Metric logP.4. Comparison of Partition Coefficients Determined by HPLC and Potentiometric Methods to Literature Values
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On the Reliability of Calculated Log P‐values: Rekker, Hansch/Leo and Suzuki Approach
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Prediction of Ph-dependent Properties of Proteins
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pK a Prediction for Organic Acids and Bases
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Computation of the influence of chemical substitution on the p K a of pyridine using semiempirical and ab initio methods
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Chemometrics for Analytical Chemistry, Vol. 2: PC-aided Regression and Related Methods
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QSAR models based on quantum topological molecular similarity
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Multigrid solution of the nonlinear Poisson-Boltzmann equation and calculation of titration curves
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Estimating the pKa of phenols, carboxylic acids and alcohols from semi-empirical quantum chemical methods
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The prediction of biochemical acid dissociation constants using first principles quantum chemical simulations
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Determination of the dissociation constants of the cephalosporins cefepime and cefpirome using UV spectrometry and pH potentiometry
inferredcites →https://doi.org/10.1021/bi00496a010openalex-snapshot
pKa's of ionizable groups in proteins: atomic detail from a continuum electrostatic model
inferredcites →https://doi.org/10.1021/ci010315dopenalex-snapshot
Novel Methods for the Prediction of logP, pKa, and logD
inferredcites →https://doi.org/10.1021/ci020386sopenalex-snapshot
Predicting pKaby Molecular Tree Structured Fingerprints and PLS
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Prediction of pKa Values for Aliphatic Carboxylic Acids and Alcohols with Empirical Atomic Charge Descriptors
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Prediction of pH-Dependent Aqueous Solubility of Druglike Molecules
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Direct prediction of dissociation constants (pKa's) of clonidine-like imidazolines, 2-substituted imidazoles and 1-methyl-2-substituted-imidazoles from 3D structures using a comparative molecular field analysis (CoMFA) approach
inferredcites →https://doi.org/10.1021/jo00008a028openalex-snapshot
Direct prediction of linear free energy substituent effects from 3D structures using comparative molecular field analysis. 1. Electronic effects of substituted benzoic acids
inferredcites →https://doi.org/10.1021/jp963412wopenalex-snapshot
Consistent Calculations of pKa's of Ionizable Residues in Proteins: Semi-microscopic and Microscopic Approaches
inferredcites →https://doi.org/10.1021/jp9734179openalex-snapshot
Ab Initio Quantum Chemical Studies of the pKa's of Hydroxybenzoic Acids in Aqueous Solution with Special Reference to the Hydrophobicity of Hydroxybenzoates and Their Binding to Surfactants
inferredcites →https://doi.org/10.1021/jp981922fopenalex-snapshot
Prediction of the pKa of Carboxylic Acids Using the ab Initio Continuum-Solvation Model PCM-UAHF
inferredcites →https://doi.org/10.1021/jp982625dopenalex-snapshot
Role of Isomerization Barriers in the pKa Control of the Retinal Schiff Base: A Density Functional Study
inferredcites →https://doi.org/10.1021/jp9836473openalex-snapshot
Ab Initio Calculations of Absolute pKaValues in Aqueous Solution I. Carboxylic Acids
inferredcites →https://doi.org/10.1023/a:1008005522776openalex-snapshot
Application of multivariate data analysis methods to Comparative Molecular Field Analysis (CoMFA) data: Proton affinities and pKa prediction for nucleic acids components
inferredcites →https://doi.org/10.1063/1.2995737openalex-snapshot
Outliers in Statistical Data
inferredcites →https://doi.org/10.1139/v76-480openalex-snapshot
The application of iterative optimization techniques to chemical kinetic data of large random error
inferredcites →https://doi.org/10.2307/1268828openalex-snapshot
Robust Regression and Outlier Detection
inferredcites →https://doi.org/10.2307/1269506openalex-snapshot
Residuals and Influence in Regression
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Applied Linear Regression
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Residuals and Influence in Regression.
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Plots, Transformations, and Regression: An Introduction to Graphical Methods of Diagnostic Regression Analysis.
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Sensitivity Analysis in Linear Regression.
inferredcites →https://doi.org/10.2307/2348320openalex-snapshot
Sensitivity Analysis in Linear Regression.
inferredcites →https://doi.org/10.2307/2533352openalex-snapshot
Outliers in Statistical Data.
inferredcites →https://doi.org/10.2307/2581267openalex-snapshot
Regression Diagnostics -- Identifying Influential Data and Sources of Collinearity
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Applied Linear Regression.
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Applied Linear Regression.
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Linear Regression Diagnostics
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Prediction Acidity Constant of Various Benzoic Acids and Phenols in Water Using Linear and Nonlinear QSPR Models

What points at this work

Incoming claims: where this work appears in other papers’ reference lists and arguments.

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