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Predicting pKaby Molecular Tree Structured Fingerprints and PLS
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What this work says
Outgoing claims: the papers this work cites, builds on, or argues with.
inferredcites →https://doi.org/10.1006/jmbi.1994.1301openalex-snapshot
Prediction of Ph-dependent Properties of Proteins
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pK a Prediction for Organic Acids and Bases
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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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pKa's of ionizable groups in proteins: atomic detail from a continuum electrostatic model
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Recombinant expression, biochemical characterization and biological activities of the human MGSA/gro protein
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SIMCA: A Method for Analyzing Chemical Data in Terms of Similarity and Analogy
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Novel Methods for the Prediction of logP, pKa, and logD
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Chemical Similarity Assessment through Multilevel Neighborhoods of Atoms: Definition and Comparison with the Other Descriptors
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An Alignment-Independent Versatile Structure Descriptor for QSAR and QSPR Based on the Distribution of Molecular Features
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2-(Oxadiazolyl)- and 2-(thiazolyl)imidazo[1,2-a]pyrimidines as agonists and inverse agonists at benzodiazepine receptors
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Perimeter model and magnetic circular dichroism of porphyrin analogs
inferredcites →https://doi.org/10.1021/jp970645uopenalex-snapshot
An Experimental and Computational Study of the Electron Affinity of Boron Oxide
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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/jp9836473openalex-snapshot
Ab Initio Calculations of Absolute pKaValues in Aqueous Solution I. Carboxylic Acids
inferredcites →https://doi.org/10.1021/js960177kopenalex-snapshot
Prediction of Distribution Coefficient from Structure. 1. Estimation Method
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Prediction of Distribution Coefficient from Structure. 2. Validation of Prolog D, an Expert system
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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/10.1110/ps.8.2.418openalex-snapshot
Simplified methods for pKa and acid pH‐dependent stability estimation in proteins: Removing dielectric and counterion boundaries
What points at this work
Incoming claims: where this work appears in other papers’ reference lists and arguments.
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Predicting pKa by Molecular Tree Structured Fingerprints and PLS.
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Outliers detection in the statistical accuracy test of a pK a prediction
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Prediction of pKa for Neutral and Basic Drugs Based on Radial Basis Function Neural Networks and the Heuristic Method
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