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pKaPrediction from “Quantum Chemical Topology” Descriptors

https://doi.org/10.1021/ci900172h
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What this work says

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

inferredcites →https://doi.org/10.1002/0470845015.cpa012openalex-snapshot
Partial Least Squares Projections to Latent Structures (PLS) in Chemistry
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Estimation of pKa Using Semiempirical Molecular Orbital Methods. Part 1: Application to Phenols and Carboxylic Acids.
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Applications of Support Vector Machines in Chemistry
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Application of quantum topological molecular similarity descriptors in QSPR study of the O‐methylation of substituted phenols
inferredcites →https://doi.org/10.1002/mcs.1220050509openalex-snapshot
Correlation of resolution with frictional coefficients and pKavalues in capillary electrophoresis of four diuretics: Determination of electric field strength and electroosmotic velocity
inferredcites →https://doi.org/10.1002/poc.1447openalex-snapshot
Predictive QSPR modeling of the acidic dissociation constant (pKa) of phenols in different solvents
inferredcites →https://doi.org/10.1002/poc.584openalex-snapshot
Description of covalent bond orders using the charge density topology
inferredcites →https://doi.org/10.1002/qsar.19950140405openalex-snapshot
A Rigorous Test for SPARC's Chemical Reactivity Models: Estimation of More Than 4300 Ionization pKas
inferredcites →https://doi.org/10.1002/qsar.200510161openalex-snapshot
On Selection of Training and Test Sets for the Development of Predictive QSAR models
inferredcites →https://doi.org/10.1002/qsar.200710095openalex-snapshot
QSPR Prediction of pKa for Benzoic Acids in Different Solvents
inferredcites →https://doi.org/10.1002/qsar.200810028openalex-snapshot
Exploring Predictive QSAR Models Using Quantum Topological Molecular Similarity (QTMS) Descriptors for Toxicity of Nitroaromatics to Saccharomyces cerevisiae
inferredcites →https://doi.org/10.1002/qua.1525openalex-snapshot
Substituent effects on the physical properties and pKa of phenol
inferredcites →https://doi.org/10.1002/qua.1703openalex-snapshot
Experimentation with different thermodynamic cycles used for p K a calculations on carboxylic acids using complete basis set and Gaussian‐ n models combined with CPCM continuum solvation methods
inferredcites →https://doi.org/10.1002/qua.560030308openalex-snapshot
The kinetic energy of molecular charge distributions and molecular stability
inferredcites →https://doi.org/10.1002/qua.560520822openalex-snapshot
Topological analysis of valence electron charge distributions from semiempirical andab initio methods
inferredcites →https://doi.org/10.1007/978-1-4757-2440-0openalex-snapshot
The Nature of Statistical Learning Theory
inferredcites →https://doi.org/10.1007/978-94-009-5883-8openalex-snapshot
pK a Prediction for Organic Acids and Bases
inferredcites →https://doi.org/10.1007/bf03245782openalex-snapshot
Calculations of pKa values of carboxylic acids in aqueous solution using Möller-Plesset perturbation theory
inferredcites →https://doi.org/10.1007/s00216-007-1502-xopenalex-snapshot
Benchmarking and validating algorithms that estimate pK a values of drugs based on their molecular structures
inferredcites →https://doi.org/10.1007/s10822-004-6815-7openalex-snapshot
Quantitative structure-activity relationships of mutagenic activity from quantum topological descriptors: triazenes and halogenated hydroxyfuranones (mutagen-X) derivatives
inferredcites →https://doi.org/10.1016/0009-2614(71)80568-7openalex-snapshot
The spatial partitioning and transferability of molecular energies
inferredcites →https://doi.org/10.1016/0009-2614(94)00897-3openalex-snapshot
A robust algorithm to locate automatically all types of critical points in the charge density and its Laplacian
inferredcites →https://doi.org/10.1016/0045-6535(89)90503-1openalex-snapshot
Quantum-mechanically calculated properties for the development of quantitative structure-activity relationships (QSAR'S). pKA-values of phenols and aromatic and aliphatic carboxylic acids
inferredcites →https://doi.org/10.1016/j.bmcl.2005.11.079openalex-snapshot
The cytotoxicity of ortho alkyl substituted 4-X-phenols: A QSAR based on theoretical bond lengths and electron densities
inferredcites →https://doi.org/10.1016/j.bmcl.2008.03.035openalex-snapshot
Exploring predictive QSAR models for hepatocyte toxicity of phenols using QTMS descriptors
inferredcites →https://doi.org/10.1016/j.ejmech.2006.03.004openalex-snapshot
QSAR models based on quantum topological molecular similarity
inferredcites →https://doi.org/10.1016/j.jct.2006.05.002openalex-snapshot
Calculations of pKa values of carboxylic acids in aqueous solution using density functional theory
inferredcites →https://doi.org/10.1016/j.jmgm.2007.09.002openalex-snapshot
Modeling calcium channel antagonistic activity of dihydropyridine derivatives using QTMS indices analyzed by GA-PLS and PC-GA-PLS
inferredcites →https://doi.org/10.1016/j.theochem.2004.06.041openalex-snapshot
Computational determination of pKa values. A comparison of different theoretical approaches and a novel procedure
inferredcites →https://doi.org/10.1016/j.theochem.2004.07.032openalex-snapshot
Density functional theory response to the calculations of pKa values of some carboxylic acids in aqueous solution
inferredcites →https://doi.org/10.1016/j.theochem.2005.10.024openalex-snapshot
Møller–Plesset perturbation theory calculations of the pKa values for a range of carboxylic acids
inferredcites →https://doi.org/10.1016/s0003-2670(01)00984-9openalex-snapshot
Modeling quantitative structure–property relationships in calculated reaction pathways using a new 3D quantum topological representation
inferredcites →https://doi.org/10.1016/s0045-6535(98)00172-6openalex-snapshot
Estimating the pKa of phenols, carboxylic acids and alcohols from semi-empirical quantum chemical methods
inferredcites →https://doi.org/10.1016/s0166-1280(02)00640-1openalex-snapshot
Ab initio calculations of pKa values of some organic acids in aqueous solution
inferredcites →https://doi.org/10.1016/s0169-7439(00)00101-5openalex-snapshot
A new 3D molecular structure representation using quantum topology with application to structure–property relationships
inferredcites →https://doi.org/10.1016/s0169-7439(02)00017-5openalex-snapshot
Radial basis function neural network-based QSPR for the prediction of critical temperature
inferredcites →https://doi.org/10.1021/ci0004661openalex-snapshot
Quantum Molecular Similarity. 3. QTMS Descriptors
inferredcites →https://doi.org/10.1021/ci00057a005openalex-snapshot
SMILES, a chemical language and information system. 1. Introduction to methodology and encoding rules
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
inferredcites →https://doi.org/10.1021/ci060129dopenalex-snapshot
Prediction of pKa Values for Aliphatic Carboxylic Acids and Alcohols with Empirical Atomic Charge Descriptors
inferredcites →https://doi.org/10.1021/ci600285nopenalex-snapshot
Estimation of pKa for Druglike Compounds Using Semiempirical and Information-Based Descriptors
inferredcites →https://doi.org/10.1021/ci700018yopenalex-snapshot
New and Original pKa Prediction Method Using Grid Molecular Interaction Fields
inferredcites →https://doi.org/10.1021/cr60287a002openalex-snapshot
Determination of acidity constants
inferredcites →https://doi.org/10.1021/ja00353a035openalex-snapshot
Description of conjugation and hyperconjugation in terms of electron distributions
inferredcites →https://doi.org/10.1021/ja010534fopenalex-snapshot
Accurate pKaCalculations for Carboxylic Acids Using Complete Basis Set and Gaussian-n Models Combined with CPCM Continuum Solvation Methods
inferredcites →https://doi.org/10.1021/jo0347415openalex-snapshot
Estimation of pKaUsing Quantum Topological Molecular Similarity Descriptors: Application to Carboxylic Acids, Anilines and Phenols
inferredcites →https://doi.org/10.1021/jp026577fopenalex-snapshot
New Density Functional and Atoms in Molecules Method of Computing Relative pKaValues in Solution
inferredcites →https://doi.org/10.1021/jp034272aopenalex-snapshot
Ester Hydrolysis Rate Constant Prediction from Quantum Topological Molecular Similarity Descriptors
inferredcites →https://doi.org/10.1021/jp072917ropenalex-snapshot
First-Principles Calculation of pKafor Cocaine, Nicotine, Neurotransmitters, and Anilines in Aqueous Solution
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/jp984735qopenalex-snapshot
Quantum Molecular Similarity. 1. BCP Space
inferredcites →https://doi.org/10.1021/jp992103dopenalex-snapshot
Ab Initio Calculations of Absolute pKa Values in Aqueous Solution II. Aliphatic Alcohols, Thiols, and Halogenated Carboxylic Acids
inferredcites →https://doi.org/10.1023/a:1008193805436openalex-snapshot
Molden: a pre- and post-processing program for molecular and electronic structures*
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A Tutorial on Support Vector Machines for Pattern Recognition
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A tutorial on support vector regression
inferredcites →https://doi.org/10.1039/b110080gopenalex-snapshot
Quantum topological molecular similarity. Part 4.See ref. 7 for Part 3. A QSAR study of cell growth inhibitory properties of substituted (E)-1-phenylbut-1-en-3-ones
inferredcites →https://doi.org/10.1039/b201478eopenalex-snapshot
QSAR for the cytotoxicity of 2-alkyl or 2,6-dialkyl, 4-X-phenols: the nature of the radical reaction
inferredcites →https://doi.org/10.1039/b203412copenalex-snapshot
Quantum topological molecular similarity. Part 5. Further development with an application to the toxicity of polychlorinated dibenzo-p-dioxinsThe IUPAC name for dibenzo-p-dioxin is dibenzo[b,e][1,4]dioxin.(PCDDs)
inferredcites →https://doi.org/10.1093/oso/9780198551683.001.0001openalex-snapshot
Atoms in Molecules
inferredcites →https://doi.org/10.1109/72.80341openalex-snapshot
Orthogonal least squares learning algorithm for radial basis function networks
inferredcites →https://doi.org/10.1111/j.1747-0285.2007.00585.xopenalex-snapshot
Multi‐way Analysis of Quantum Topological Molecular Similarity Descriptors for Modeling Acidity Constant of Some Phenolic Compounds
inferredcites →https://doi.org/10.1111/j.1747-0285.2008.00731.xopenalex-snapshot
Quantum Topological QSAR Models based on the MOLMAP Approach
inferredcites →https://doi.org/10.1139/v93-033openalex-snapshot
The acidity constant of fluorene-9-carboxylic acid in aqueous solution. Determination of the pKa of a sparingly soluble substance
inferredcites →https://doi.org/10.2174/157016305775202964openalex-snapshot
Database Mining for pKa Prediction
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An introduction to neural networks
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What points at this work

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

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Linear Free‐Energy Relationships between a Single Gas‐Phase Ab Initio Equilibrium Bond Length and Experimental pKa Values in Aqueous Solution
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