On the public citation graph

Estimation of pKa for Druglike Compounds Using Semiempirical and Information-Based Descriptors

0 signed · 105 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.
Claim with ORCID
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 See whether every reference in this work resolves to a known work and none has been retracted — and get a dated CiteStamped badge you can embed.
See reference health

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/10.1002/1521-3838(200211)21:5<473::aid-qsar473>3.0.co;2-dopenalex-snapshot
Estimation of pKa Using Semiempirical Molecular Orbital Methods. Part 2: Application to Amines, Anilines and Various Nitrogen Containing Heterocyclic Compounds.
inferredcites →https://doi.org/10.1002/jcc.540100804openalex-snapshot
Validation of the general purpose tripos 5.2 force field
inferredcites →https://doi.org/10.1002/qsar.200430913openalex-snapshot
Hydration Equilibrium Constants of Aldehydes, Ketones and Quinazolines
inferredcites →https://doi.org/10.1016/s0003-2670(01)83100-7openalex-snapshot
Hose — a novel substructure code
inferredcites →https://doi.org/10.1016/s0021-9258(18)72499-xopenalex-snapshot
THERMODYNAMIC PROPERTIES OF SOLUTIONS OF AMINO ACIDS AND RELATED SUBSTANCES
inferredcites →https://doi.org/10.1016/s1741-8364(04)02413-8openalex-snapshot
Web-based cheminformatics tools deployed via corporate Intranets
inferredcites →https://doi.org/10.1021/ac020329yopenalex-snapshot
High-Throughput Measurement of p K a Values in a Mixed-Buffer Linear pH Gradient System
inferredcites →https://doi.org/10.1021/ci00017a013openalex-snapshot
Computation and management of chemical properties in CACTVS: An extensible networked approach toward modularity and compatibility
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/ci00057a006openalex-snapshot
CHEMTEXT
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/cr00023a012openalex-snapshot
From atoms and bonds to three-dimensional atomic coordinates: automatic model builders
inferredcites →https://doi.org/10.1021/ja00299a024openalex-snapshot
Development and use of quantum mechanical molecular models. 76. AM1: a new general purpose quantum mechanical molecular model
inferredcites →https://doi.org/10.1021/ja01264a055openalex-snapshot
Studies in Chemotherapy. VII. A Theory of the Relation of Structure to Activity of Sulfanilamide Type Compounds1
inferredcites →https://doi.org/10.1021/ja01264a056openalex-snapshot
Mixed Heteropoly Acid Catalysts for the Vapor Phase Air Oxidation of Naphthalene1
inferredcites →https://doi.org/10.1021/ja01554a049openalex-snapshot
Fluorine-containing Secondary Diamines1,2
inferredcites →https://doi.org/10.1021/ja01633a001openalex-snapshot
Steric Effects and the Stability of Complex Compounds. III. The Chelating Tendencies of N-Alkylglycines and N-Dialkylglycines with Copper(II) and Nickel(II) Ions1
inferredcites →https://doi.org/10.1021/ja01649a052openalex-snapshot
Regularities in the Basicity of Some Tertiary Ethylenediamines, Trimethylenediamines and 2-Hydroxytrimethylenediamines
inferredcites →https://doi.org/10.1021/ja01649a053openalex-snapshot
Inductive Effect and Hydrogen Bonding as Factors in the Base Strength of Polymethylenediamines
inferredcites →https://doi.org/10.1021/jo010234gopenalex-snapshot
Comparison of Quantum Chemical Parameters and Hammett Constants in Correlating pKaValues of Substituted Anilines
inferredcites →https://doi.org/10.1021/jp9836473openalex-snapshot
Ab Initio Calculations of Absolute pKaValues in Aqueous Solution I. Carboxylic Acids
inferredcites →https://doi.org/10.1039/jr9570002009openalex-snapshot
385. Hydrolysis of amides and related compounds. Part III. Methyl benzimidate in aqueous acids
inferredcites →https://doi.org/10.1039/jr9620003129openalex-snapshot
605. Ionization constants of heterocyclic substances. Part V. Mercapto-derivatives of diazines and benzodiazines
inferredcites →https://doi.org/10.1039/jr9640004226openalex-snapshot
813. Ionization and ultraviolet spectra of indolizines
inferredcites →https://doi.org/10.1039/p29910001797openalex-snapshot
Structure–lipophilicity relationships of zwitterionic amino acids
inferredcites →https://doi.org/10.1111/j.1476-5381.1962.tb01172.xopenalex-snapshot
EFFECTS OF SOME ISOMERS AND ANALOGUES OF NICOTINE ON JUNCTIONAL TRANSMISSION
inferredcites →https://doi.org/10.1246/bcsj.27.423openalex-snapshot
Theory of Substitution in Conjugated Molecules

What points at this work

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

inferred← citeshttps://doi.org/10.1002/9780470584170.ch6openalex-snapshot
De novo Drug Design
inferred← citeshttps://doi.org/10.1002/9781394249190.ch6openalex-snapshot
ADMET and Physicochemical Assessments in Drug Design
inferred← citeshttps://doi.org/10.1002/9783527627448.ch2openalex-snapshot
Prediction of Drug‐Likeness and its Integration into the Drug Discovery Process
inferred← citeshttps://doi.org/10.1002/9783527628766.biblioopenalex-snapshot
Bibliography
inferred← citeshttps://doi.org/10.1002/ardp.202400504openalex-snapshot
Novel benzothiazole/benzothiazole thiazolidine‐2,4‐dione derivatives as potential FOXM1 inhibitors: In silico, synthesis, and in vitro studies
inferred← citeshttps://doi.org/10.1002/cbdv.200900153openalex-snapshot
In silico pKa Prediction and ADME Profiling
inferred← citeshttps://doi.org/10.1002/chem.201201180openalex-snapshot
Steric and Electronic Effects on the Configurational Stability of Residual Chiral Phosphorus‐Centered Three‐Bladed Propellers: Tris‐aryl Phosphane Oxides
inferred← citeshttps://doi.org/10.1002/chem.201201182openalex-snapshot
Steric and Electronic Effects on the Configurational Stability of Residual Chiral Phosphorus‐Centered Three‐Bladed Propellers: Tris‐aryl Phosphanes
inferred← citeshttps://doi.org/10.1002/chin.200724192openalex-snapshot
Estimation of pKa for Druglike Compounds Using Semiempirical and Information‐Based Descriptors.
inferred← citeshttps://doi.org/10.1002/cmdc.201000355openalex-snapshot
Development of Specific “Drug‐Like Property” Rules for Carboxylate‐Containing Oral Drug Candidates
inferred← citeshttps://doi.org/10.1002/jcc.23068openalex-snapshot
A reliable and efficient first principles‐based method for predicting pKa values. 4. organic bases
inferred← citeshttps://doi.org/10.1002/jps.21068openalex-snapshot
PAMPA—critical factors for better predictions of absorption
inferred← citeshttps://doi.org/10.1002/minf.201000072openalex-snapshot
Estimation of Acid Dissociation Constants Using Graph Kernels
inferred← citeshttps://doi.org/10.1002/minf.201300008openalex-snapshot
Predicting pKa Values in Aqueous Solution for the Guanidine Functional Group from Gas Phase Ab Initio Bond Lengths
inferred← citeshttps://doi.org/10.1002/minf.201400032openalex-snapshot
Individual Hydrogen‐Bond Strength QSPR Modelling with ISIDA Local Descriptors: a Step Towards Polyfunctional Molecules
inferred← citeshttps://doi.org/10.1002/qsar.200730109openalex-snapshot
An Atom Counting QSPR Protocol
inferred← citeshttps://doi.org/10.1002/qsar.200890010openalex-snapshot
An Atom Counting QSPR Protocol
inferred← citeshttps://doi.org/10.1007/978-1-60761-839-3_12openalex-snapshot
De Novo Drug Design
inferred← citeshttps://doi.org/10.1007/978-1-60761-839-3_9openalex-snapshot
Fragment Descriptors in Structure–Property Modeling and Virtual Screening
inferred← citeshttps://doi.org/10.1007/978-3-319-56850-8_1openalex-snapshot
Towards the Revival of Interpretable QSAR Models
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/10.1007/s11468-025-03230-xopenalex-snapshot
Theoretical Study of Imidazoline Derivatives Toward CYP1A2, CYP2C19, and CYP2D6 Enzymes by Docking
inferred← citeshttps://doi.org/10.1016/b978-0-12-396498-4.00015-6openalex-snapshot
Quantum Chemical‐QSPR Estimation of the Acidities and Basicities of Organic Compounds
inferred← citeshttps://doi.org/10.1016/b978-0-12-409547-2.02610-xopenalex-snapshot
In Silico Prediction of Ionization
inferred← citeshttps://doi.org/10.1016/j.bmcl.2009.06.042openalex-snapshot
7-Azaindole-3-acetic acid derivatives: Potent and selective CRTh2 receptor antagonists
inferred← citeshttps://doi.org/10.1016/j.bmcl.2010.06.136openalex-snapshot
A physical properties based approach for the exploration of a 4-hydroxybenzothiazolone series of β2-adrenoceptor agonists as inhaled long-acting bronchodilators
inferred← citeshttps://doi.org/10.1016/j.cbi.2025.111644openalex-snapshot
Preliminary prediction of toxicologically relevant physicochemical properties of Novichoks: the first comparative in silico studies
inferred← citeshttps://doi.org/10.1016/j.compbiolchem.2018.05.013openalex-snapshot
Synthesis, thymidine phosphorylase inhibitory and computational study of novel 1,3,4-oxadiazole-2-thione derivatives as potential anticancer agents
inferred← citeshttps://doi.org/10.1016/j.cplett.2011.07.038openalex-snapshot
Estimating the acidity of singly and multiply substituted benzoic acids via electrostatic potential at the nucleus
inferred← citeshttps://doi.org/10.1016/j.drudis.2022.103372openalex-snapshot
Machine learning methods for pKa prediction of small molecules: Advances and challenges
inferred← citeshttps://doi.org/10.1016/j.ejmech.2010.06.026openalex-snapshot
Extending pKa prediction accuracy: High-throughput pKa measurements to understand pKa modulation of new chemical series
inferred← citeshttps://doi.org/10.1016/j.molstruc.2017.10.077openalex-snapshot
Design, synthesis and molecular modeling studies of novel thiazolidine-2,4-dione derivatives as potential anti-cancer agents
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/10.1016/j.theochem.2010.03.003openalex-snapshot
Theoretical studies on the pKa values of perfluoroalkyl carboxylic acids
inferred← citeshttps://doi.org/10.1021/acs.jcim.3c00958openalex-snapshot
Explainable Graph Neural Networks with Data Augmentation for Predicting p K a of C–H Acids
inferred← citeshttps://doi.org/10.1021/acs.jcim.5b00172openalex-snapshot
Benefit of Retraining pKa Models Studied Using Internally Measured Data
inferred← citeshttps://doi.org/10.1021/acs.jcim.9b00498openalex-snapshot
Prediction of pKa Using Machine Learning Methods with Rooted Topological Torsion Fingerprints: Application to Aliphatic Amines
inferred← citeshttps://doi.org/10.1021/ci100019popenalex-snapshot
Evaluation of pKa Estimation Methods on 211 Druglike Compounds
inferred← citeshttps://doi.org/10.1021/ci100306kopenalex-snapshot
Comparative Analysis of QSAR Models for Predicting pKa of Organic Oxygen Acids and Nitrogen Bases from Molecular Structure
inferred← citeshttps://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
inferred← citeshttps://doi.org/10.1021/ci200233sopenalex-snapshot
Prediction of the Dissociation Constant pKa of Organic Acids from Local Molecular Parameters of Their Electronic Ground State
inferred← citeshttps://doi.org/10.1021/ci500758wopenalex-snapshot
How Does the Methodology of 3D Structure Preparation Influence the Quality of pKa Prediction?
inferred← citeshttps://doi.org/10.1021/ci700018yopenalex-snapshot
New and Original pKa Prediction Method Using Grid Molecular Interaction Fields
inferred← citeshttps://doi.org/10.1021/ci8001815openalex-snapshot
pKa Prediction of Monoprotic Small Molecules the SMARTS Way
inferred← citeshttps://doi.org/10.1021/ci900172hopenalex-snapshot
pKaPrediction from “Quantum Chemical Topology” Descriptors
inferred← citeshttps://doi.org/10.1021/ci900209wopenalex-snapshot
Predicting pKa
inferred← citeshttps://doi.org/10.1021/ci900289xopenalex-snapshot
Comparison of Nine Programs Predicting p K a Values of Pharmaceutical Substances
inferred← citeshttps://doi.org/10.1021/cr030440jopenalex-snapshot
Modeling Kinetics of Subcellular Disposition of Chemicals
inferred← citeshttps://doi.org/10.1021/jo202065hopenalex-snapshot
Effect of Ring Size on the Tautomerization and Ionization Reaction of Cyclic 2-Nitroalkanones: An Experimental and Theoretical Study
inferred← citeshttps://doi.org/10.1021/jp111148qopenalex-snapshot
Practical Calculation of Molecular Acidity with the Aid of a Reference Molecule
inferred← citeshttps://doi.org/10.1021/jp909043aopenalex-snapshot
Theoretical Study on Acidities of (S)-Proline Amide Derivatives in DMSO and Its Implications for Organocatalysis
inferred← citeshttps://doi.org/10.1039/9781847558879-00001openalex-snapshot
Fragment Descriptors in SAR/QSAR/QSPR Studies, Molecular Similarity Analysis and in Virtual Screening
inferred← citeshttps://doi.org/10.1039/c1cp20379gopenalex-snapshot
pKa Prediction from an ab initio bond length: part 2—phenols
inferred← citeshttps://doi.org/10.1080/10629360903438313openalex-snapshot
The acid–base profile of a contemporary set of drugs: implications for drug discovery
inferred← citeshttps://doi.org/10.1080/17425255.2017.1389897openalex-snapshot
In silicoADME-Tox modeling: progress and prospects
inferred← citeshttps://doi.org/10.1134/s1070363209050132openalex-snapshot
Calculations of dissociation constants of carboxylic acids by empirical and quantum-chemical DFT methods
inferred← citeshttps://doi.org/10.1134/s1070363209090138openalex-snapshot
Conthemporary methods for the experimental determination of dissociation constants of organic acids in solutions
inferred← citeshttps://doi.org/10.1134/s1070428009060049openalex-snapshot
Empirical procedure for the calculation of ionization constants of organic compounds in water from their molecular volume
inferred← citeshttps://doi.org/10.1134/s1070428011100010openalex-snapshot
Modern methods for estimation of ionization constants of organic compounds in solution
inferred← citeshttps://doi.org/10.1142/s021963361350034xopenalex-snapshot
MOLECULAR ACIDITY OF BUILDING BLOCKS OF BIOLOGICAL SYSTEMS: A DENSITY FUNCTIONAL REACTIVITY THEORY STUDY
inferred← citeshttps://doi.org/10.1155/2015/530731openalex-snapshot
General Analytical Procedure for Determination of Acidity Parameters of Weak Acids and Bases
inferred← citeshttps://doi.org/10.1186/1758-2946-5-18openalex-snapshot
Predicting pK a values from EEM atomic charges
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/10.1201/9781315364537-6openalex-snapshot
Chapter 5 Oral Delivery of Poorly Soluble Drugs
inferred← citeshttps://doi.org/10.1201/b16128-12openalex-snapshot
Nitrogen Acids
inferred← citeshttps://doi.org/10.1517/17460441003782277openalex-snapshot
Fragment-based QSAR strategies in drug design
inferred← citeshttps://doi.org/10.21203/rs.3.rs-705040/v1openalex-snapshot
Design, Synthesis and Molecular Modeling Studies of Thiosemicarbazone & Thiazole Derivatives as Potential Anti-Malarial Agents
inferred← citeshttps://doi.org/10.2174/1381612811319230011openalex-snapshot
Correct Protonation States and Relevant Waters = Better Computational Simulations?
inferred← citeshttps://doi.org/10.2174/138620711795508403openalex-snapshot
Predicting the pKa of Small Molecules
inferred← citeshttps://doi.org/10.2174/9781608057450113010005openalex-snapshot
Building a Chemical Space Based on Fragment Descriptors
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/10.33483/jfpau.1081989openalex-snapshot
A STUDY ON THE RETENTION BEHAVIOR OF SOME IMIDAZOLE ANTIMYCOTIC DRUGS IN ACETONITRILE-WATER BINARY MIXTURES
inferred← citeshttps://doi.org/10.3390/nano13081302openalex-snapshot
A Review of the Preparation, Characterization, and Applications of Chitosan Nanoparticles in Nanomedicine
inferred← citeshttps://doi.org/10.4018/ijqspr.2021070102openalex-snapshot
Biological Activity, Physical Properties, and Toxicity
inferred← citeshttps://doi.org/10.70675/50158fa9z2b5fz48cfzb16cz4f95b63cb87fopenalex-snapshot
Property-enriched fragment descriptors for adaptive QSAR
inferred← citeshttps://doi.org/10.70675/ab76b9fcze4cbz45a3z950dz023b6506d0acopenalex-snapshot
Predictive models for kinetic and thermodynamic parameters of reactions
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.