On the public citation graph
How Does the Methodology of 3D Structure Preparation Influence the Quality of pKa Prediction?
0 signed · 55 inferred · view as graph
Inferred edges come from two machine sources: sweeps of open repository metadata (mostly SSRN and Zenodo), and a bulk OpenAlex citation snapshot. Every row below is labelled with the one it came from. Neither is a complete citation index — absence here is not evidence of absence.
Is this your work? Sign in with ORCID and put your name on the
claims that are yours.
Reference health. See whether every reference in this work resolves to a
known work and none has been retracted — and get a dated CiteStamped
badge you can embed.
What this work says
Outgoing claims: the papers this work cites, builds on, or argues with.
inferredcites →https://doi.org/10.1002/1521-3838(200211)21:5<457::aid-qsar457>3.0.co;2-5openalex-snapshot
Estimation of pKa Using Semiempirical Molecular Orbital Methods. Part 1: Application to Phenols and Carboxylic Acids.
inferredcites →https://doi.org/10.1002/jcc.20344openalex-snapshot
Optimized and parallelized implementation of the electronegativity equalization method and the atom‐bond electronegativity equalization method
inferredcites →https://doi.org/10.1002/jcc.540141208openalex-snapshot
Estimation of pKa for organic oxyacids using calculated atomic charges
inferredcites →https://doi.org/10.1002/prot.21110openalex-snapshot
Development, validation, and application of adapted PEOE charges to estimate pKa values of functional groups in protein–ligand complexes
inferredcites →https://doi.org/10.1002/qua.10108openalex-snapshot
Comparison of different atomic charge schemes for predicting p K a variations in substituted anilines and phenols*
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.22343openalex-snapshot
Correlations between quantum chemical indices and the pKas of a diverse set of organic phenols
inferredcites →https://doi.org/10.1007/s001090000084openalex-snapshot
Recent developments in structure-based drug design
inferredcites →https://doi.org/10.1007/s00894-005-0050-6openalex-snapshot
Application of artificial neural networks for predicting the aqueous acidity of various phenols using QSAR
inferredcites →https://doi.org/10.1007/s11095-013-1232-zopenalex-snapshot
Comparison of the Accuracy of Experimental and Predicted pKa Values of Basic and Acidic Compounds
inferredcites →https://doi.org/10.1016/0045-6535(72)90037-9openalex-snapshot
Beiträge zur ökologischen chemie L
inferredcites →https://doi.org/10.1016/j.jpba.2012.04.021openalex-snapshot
Comparative evaluation of pKa prediction tools on a drug discovery dataset
inferredcites →https://doi.org/10.1016/j.neuroimage.2010.11.004openalex-snapshot
Introduction to machine learning for brain imaging
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/s1574-1400(09)00513-1openalex-snapshot
Annual Reports in Computational Chemistry
inferredcites →https://doi.org/10.1021/ci050505eopenalex-snapshot
Toward an Alternative Hardness Kernel Matrix Structure in the Electronegativity Equalization Method (EEM)
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/ci100031xopenalex-snapshot
Conformer Generation with OMEGA: Algorithm and Validation Using High Quality Structures from the Protein Databank and Cambridge Structural Database
inferredcites →https://doi.org/10.1021/ci200133wopenalex-snapshot
Predicting pKa Values of Substituted Phenols from Atomic Charges: Comparison of Different Quantum Mechanical Methods and Charge Distribution Schemes
inferredcites →https://doi.org/10.1021/ci500585wopenalex-snapshot
Best of Both Worlds: Combining Pharma Data and State of the Art Modeling Technology To Improve in Silico pKa Prediction
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/ci600295zopenalex-snapshot
Modeling Robust QSAR. 2. Iterative Variable Elimination Schemes for CoMSA: Application for Modeling Benzoic Acid pKaValues
inferredcites →https://doi.org/10.1021/ci6005646openalex-snapshot
Generating Conformer Ensembles Using a Multiobjective Genetic Algorithm
inferredcites →https://doi.org/10.1021/cr00023a012openalex-snapshot
From atoms and bonds to three-dimensional atomic coordinates: automatic model builders
inferredcites →https://doi.org/10.1021/ja00275a013openalex-snapshot
Electronegativity-equalization method for the calculation of atomic charges in molecules
inferredcites →https://doi.org/10.1021/jp020547vopenalex-snapshot
The Electronegativity Equalization Method II: Applicability of Different Atomic Charge Schemes
inferredcites →https://doi.org/10.1021/jp046928lopenalex-snapshot
High-Speed Calculation of AIM Charges through the Electronegativity Equalization Method
inferredcites →https://doi.org/10.1039/cs9952400279openalex-snapshot
QSPR: the correlation and quantitative prediction of chemical and physical properties from structure
inferredcites →https://doi.org/10.1071/ch14040openalex-snapshot
Predicting pKa in Implicit Solvents: Current Status and Future Directions*
inferredcites →https://doi.org/10.1080/10629360701698761openalex-snapshot
QSAR modelling of water quality indices of alkylphenol pollutants
inferredcites →https://doi.org/10.1093/bioinformatics/btk037openalex-snapshot
BioShell—a package of tools for structural biology computations
inferredcites →https://doi.org/10.1093/bioinformatics/btm627openalex-snapshot
Utility library for structural bioinformatics
inferredcites →https://doi.org/10.1093/nar/gkm289openalex-snapshot
Frog: a FRee Online druG 3D conformation generator
inferredcites →https://doi.org/10.1186/1758-2946-3-33openalex-snapshot
Open Babel: An open chemical toolbox
inferredcites →https://doi.org/10.1186/1758-2946-3-s1-p16openalex-snapshot
QSPR designer – a program to design and evaluate QSPR models. Case study on pKaprediction
inferredcites →https://doi.org/10.1186/1758-2946-5-18openalex-snapshot
Predicting pK a values from EEM atomic charges
inferredcites →https://doi.org/10.2174/138620711795508403openalex-snapshot
Predicting the pKa of Small Molecules
inferredcites →https://doi.org/10.3390/i8070572openalex-snapshot
Electronegativity Equalization Method: Parameterization and Validation for Large Sets of Organic, Organohalogene and Organometal Molecule
What points at this work
Incoming claims: where this work appears in other papers’ reference lists and arguments.
inferred← citeshttps://doi.org/10.1007/s10822-018-0169-zopenalex-snapshot
SAMPL6 challenge results from $$pK_a$$ predictions based on a general Gaussian process model
inferred← citeshttps://doi.org/10.1016/j.scitotenv.2017.09.033openalex-snapshot
High-throughput in-silico prediction of ionization equilibria for pharmacokinetic modeling
inferred← citeshttps://doi.org/10.1021/acs.chemrev.6b00662openalex-snapshot
Computational Modeling and Simulation of CO2Capture by Aqueous Amines
inferred← citeshttps://doi.org/10.1021/acs.jctc.6b00446openalex-snapshot
Computing p K a Values in Different Solvents by Electrostatic Transformation
inferred← citeshttps://doi.org/10.1093/nar/gkag511openalex-snapshot
PROPTIMUS LIVE: local constrained α-carbon optimization of proteins
inferred← citeshttps://doi.org/10.1101/2025.11.24.690085openalex-snapshot
Per-residue optimisation of protein structures: Rapid alternative to optimisation with constrained alpha carbons
inferred← citeshttps://doi.org/10.1186/s13321-015-0099-xopenalex-snapshot
AtomicChargeCalculator: interactive web-based calculation of atomic charges in large biomolecular complexes and drug-like molecules
inferred← citeshttps://doi.org/10.1186/s13321-015-0107-1openalex-snapshot
High-quality and universal empirical atomic charges for chemoinformatics applications
inferred← citeshttps://doi.org/10.1186/s13321-016-0171-1openalex-snapshot
NEEMP: software for validation, accurate calculation and fast parameterization of EEM charges
inferred← citeshttps://doi.org/10.1186/s13321-021-00528-wopenalex-snapshot
Optimized SQE atomic charges for peptides accessible via a web application
inferred← citeshttps://doi.org/10.26434/chemrxiv.6406505.v1openalex-snapshot
SAMPL6 Challenge Results from pKa Predictions Based on a General Gaussian Process Model
inferred← citeshttps://doi.org/10.3389/fmolb.2022.1042720openalex-snapshot
In silico prediction of siRNA ionizable-lipid nanoparticles In vivo efficacy: Machine learning modeling based on formulation and molecular descriptors
inferred← citeshttps://doi.org/10.3390/biom10030461openalex-snapshot
BioShell 3.0: Library for Processing Structural Biology Data
inferred← citeshttps://doi.org/10.6084/m9.figshare.14889555openalex-snapshot
Additional file 1 of Optimized SQE atomic charges for peptides accessible via a web application
inferred← citeshttps://doi.org/10.6084/m9.figshare.14889570openalex-snapshot
Additional file 5 of Optimized SQE atomic charges for peptides accessible via a web application
inferred← citeshttps://doi.org/10.6084/m9.figshare.14889573openalex-snapshot
Additional file 6 of Optimized SQE atomic charges for peptides accessible via a web application
Editorial review for independent work. ICSAC — the Institute for Complexity
Science and Advanced Computing — runs a structured editorial panel for researchers
publishing outside journals, and publishes on CiteStamp rails. Submission is free
and goes through ORCID: icsacinstitute.org/submit.