On the public citation graph
COSMOfrag: A Novel Tool for High-Throughput ADME Property Prediction and Similarity Screening Based on Quantum Chemistry
0 signed · 111 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known work and none has been retracted — and get a dated CiteStamped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/10.1002/1521-3765(20020802)8:15<3478::aid-chem3478>3.0.co;2-uopenalex-snapshot
Lipophilicity and Solvation of Anionic Drugs
inferredcites →https://doi.org/10.1002/etc.5620211206openalex-snapshot
PREDICTION OF SOIL SORPTION COEFFICIENTS WITH A CONDUCTOR-LIKE SCREENING MODEL FOR REAL SOLVENTS
inferredcites →https://doi.org/10.1002/jcc.1168openalex-snapshot
Prediction of aqueous solubility of drugs and pesticides with COSMO‐RS
inferredcites →https://doi.org/10.1002/jps.1031openalex-snapshot
Evaluation of human intestinal absorption data and subsequent derivation of a quantitative structure–activity relationship (QSAR) with the Abraham descriptors
inferredcites →https://doi.org/10.1016/0009-2614(89)85118-8openalex-snapshot
Electronic structure calculations on workstation computers: The program system turbomole
inferredcites →https://doi.org/10.1016/0898-5529(90)90156-3openalex-snapshot
Automatic generation of 3D-atomic coordinates for organic molecules
inferredcites →https://doi.org/10.1016/s0378-3812(00)00357-5openalex-snapshot
COSMO-RS: a novel and efficient method for the a priori prediction of thermophysical data of liquids
inferredcites →https://doi.org/10.1016/s0378-3812(02)00322-9openalex-snapshot
Prediction of the mutual solubilities of hydrocarbons and water with COSMO-RS
inferredcites →https://doi.org/10.1021/j100007a062openalex-snapshot
Conductor-like Screening Model for Real Solvents: A New Approach to the Quantitative Calculation of Solvation Phenomena
inferredcites →https://doi.org/10.1021/ja00226a005openalex-snapshot
Comparative molecular field analysis (CoMFA). 1. Effect of shape on binding of steroids to carrier proteins
inferredcites →https://doi.org/10.1021/je025626eopenalex-snapshot
Prediction of Infinite Dilution Activity Coefficients of Organic Compounds in Ionic Liquids Using COSMO-RS
inferredcites →https://doi.org/10.1021/jm000942eopenalex-snapshot
Fast Calculation of Molecular Polar Surface Area as a Sum of Fragment-Based Contributions and Its Application to the Prediction of Drug Transport Properties
inferredcites →https://doi.org/10.1021/jm020986iopenalex-snapshot
Absorption Classification of Oral Drugs Based on Molecular Surface Properties
inferredcites →https://doi.org/10.1021/jm049509lopenalex-snapshot
Application of ALOGPS 2.1 to Predict log D Distribution Coefficient for Pfizer Proprietary Compounds
inferredcites →https://doi.org/10.1021/jp034688oopenalex-snapshot
First Principles Calculations of Aqueous pKaValues for Organic and Inorganic Acids Using COSMO−RS Reveal an Inconsistency in the Slope of the pKaScale
inferredcites →https://doi.org/10.1021/jp980017sopenalex-snapshot
Refinement and Parametrization of COSMO-RS
inferredcites →https://doi.org/10.1021/js950285ropenalex-snapshot
Correlation of Drug Absorption with Molecular Surface Properties
inferredcites →https://doi.org/10.1023/a:1011111506388openalex-snapshot
COSMO-RS: A novel view to physiological solvation and partition questions
inferredcites →https://doi.org/10.1039/b000184hopenalex-snapshot
COSMO Implementation in TURBOMOLE: Extension of an efficient quantum chemical code towards liquid systems
inferredcites →https://doi.org/10.1063/1.463469openalex-snapshot
Two-dimensional exchange nuclear magnetic resonance of powder samples. IV. Distribution of correlation times and line shapes in the intermediate dynamic range
inferredcites →https://doi.org/10.1063/1.467146openalex-snapshot
Fully optimized contracted Gaussian basis sets of triple zeta valence quality for atoms Li to Kr
inferredcites →https://doi.org/10.1139/p80-159openalex-snapshot
Accurate spin-dependent electron liquid correlation energies for local spin density calculations: a critical analysis
What points at this work
Incoming claims: where this work appears in other papers’ reference lists and arguments.
inferred← citeshttps://doi.org/10.1002/9783527621286.ch11openalex-snapshot
Challenge of Drug Solubility Prediction
inferred← citeshttps://doi.org/10.1002/9783527621286.ch15openalex-snapshot
Prediction of LogPwith Property‐Based Methods
inferred← citeshttps://doi.org/10.1002/aic.11338openalex-snapshot
Group contribution prediction of surface charge density profiles for COSMO‐RS(Ol)
inferred← citeshttps://doi.org/10.1002/aic.17110openalex-snapshot
Machine learning‐based atom contribution method for the prediction of surface charge density profiles and solvent design
inferred← citeshttps://doi.org/10.1002/aic.70299openalex-snapshot
Hybrid thermodynamics‐informed data‐driven models for predicting fluorinated gas solubility in deep eutectic solvents
inferred← citeshttps://doi.org/10.1002/ffj.3690openalex-snapshot
COSMO‐RS as an effective tool for predicting the physicochemical properties of fragrance raw materials
inferred← citeshttps://doi.org/10.1002/jps.21494openalex-snapshot
Calculation of Molecular Lipophilicity: State-of-the-Art and Comparison of LogP Methods on more than 96,000 Compounds
inferred← citeshttps://doi.org/10.1002/jps.23227openalex-snapshot
Rational Coformer or Solvent Selection for Pharmaceutical Cocrystallization or Desolvation
inferred← citeshttps://doi.org/10.1002/qsar.200730033openalex-snapshot
Comment on “Comparison of Predictivities of Log P Calculation Models Based on Experimental Data for 134 Simple Organic Compounds” by Y. Sakuratani, K. Kasai, Y. Noguchi, and J. Yamada, QSAR Comb. Sci. 2007, 26, 109–116
inferred← citeshttps://doi.org/10.1002/qsar.200810175openalex-snapshot
COSMO‐RS as a Predictive Tool for Lipophilicity
inferred← citeshttps://doi.org/10.1002/slct.202507226openalex-snapshot
Speciation‐Guided COSMO‐RS Screening of Hydrophobic DES for Fermentative Succinic Acid Extraction
inferred← citeshttps://doi.org/10.1007/11560500_16openalex-snapshot
Molecular Similarity Searching Using COSMO Screening Charges (COSMO/3PP)
inferred← citeshttps://doi.org/10.1007/978-3-642-41272-1_15openalex-snapshot
On the transferability of fractional contributions to the hydration free energy of amino acids
inferred← citeshttps://doi.org/10.1007/s00214-013-1343-yopenalex-snapshot
On the transferability of fractional contributions to the hydration free energy of amino acids
inferred← citeshttps://doi.org/10.1007/s10822-019-00259-zopenalex-snapshot
COSMO-RS based predictions for the SAMPL6 logP challenge
inferred← citeshttps://doi.org/10.1007/s10822-021-00395-5openalex-snapshot
COSMO-RS predictions of logP in the SAMPL7 blind challenge
inferred← citeshttps://doi.org/10.1007/s10822-023-00538-wopenalex-snapshot
Predicting absolute aqueous solubility by applying a machine learning model for an artificially liquid-state as proxy for the solid-state
inferred← citeshttps://doi.org/10.1007/s11030-021-10217-3openalex-snapshot
Artificial intelligence to deep learning: machine intelligence approach for drug discovery
inferred← citeshttps://doi.org/10.1007/s11095-018-2374-9openalex-snapshot
Influences of Crystal Anisotropy in Pharmaceutical Process Development
inferred← citeshttps://doi.org/10.1007/s11426-007-0056-2openalex-snapshot
Constructing virtual combinatorial fragment libraries based upon MDL Drug Data Report database
inferred← citeshttps://doi.org/10.1016/j.addr.2007.05.005openalex-snapshot
Computational approaches to determine drug solubility
inferred← citeshttps://doi.org/10.1016/j.applthermaleng.2026.130479openalex-snapshot
Synergistic optimization design of ORC system and working fluid selection based on computer-aided molecular design method
inferred← citeshttps://doi.org/10.1016/j.ces.2016.05.038openalex-snapshot
COSMO-CAMD: A framework for optimization-based computer-aided molecular design using COSMO-RS
inferred← citeshttps://doi.org/10.1016/j.chemosphere.2009.03.046openalex-snapshot
Screening the partition behavior of a large number of chemicals with a quantum-chemical software
inferred← citeshttps://doi.org/10.1016/j.chroma.2009.01.026openalex-snapshot
Theoretical characterization of gas–liquid chromatographic stationary phases with quantum chemical descriptors
inferred← citeshttps://doi.org/10.1016/j.chroma.2009.09.074openalex-snapshot
Quantum chemical characterization of Abraham solvation parameters for gas–liquid chromatographic stationary phases
inferred← citeshttps://doi.org/10.1016/j.cocis.2024.101874openalex-snapshot
Driving the future of cosmetics, fragrances, and foods with COSMO-RS. Part 1—Bibliometric analysis and introductory framework
inferred← citeshttps://doi.org/10.1016/j.cocis.2026.102044openalex-snapshot
Solubility prediction for ill-defined polymers: A critical comparison of Hansen parameters and COSMO-RS backfitting
inferred← citeshttps://doi.org/10.1016/j.compchemeng.2025.109425openalex-snapshot
Predicting the equivalent alkane carbon number of oils using graph neural networks and quantum mechanical descriptors
inferred← citeshttps://doi.org/10.1016/j.drudis.2009.01.009openalex-snapshot
In silico platform for xenobiotics ADME-T pharmacological properties modeling and prediction. Part I: beyond the reduction of animal model use
inferred← citeshttps://doi.org/10.1016/j.dyepig.2012.01.015openalex-snapshot
Modelling heterocyclic azo dye affinities for cellulose fibres by computational approaches
inferred← citeshttps://doi.org/10.1016/j.ejpb.2021.08.015openalex-snapshot
Design of ultra-fine carvedilol nanococrystals: Development of a safe and stable injectable formulation
inferred← citeshttps://doi.org/10.1016/j.ejpb.2023.04.019openalex-snapshot
COSMO models for the pharmaceutical development of parenteral drug formulations
inferred← citeshttps://doi.org/10.1016/j.ejps.2019.03.006openalex-snapshot
Calculation of drug-polymer mixing enthalpy as a new screening method of precipitation inhibitors for supersaturating pharmaceutical formulations
inferred← citeshttps://doi.org/10.1016/j.electacta.2025.146111openalex-snapshot
Relaxation dynamics of hydrogen bonds in hydrophobic deep eutectic electrolytes
inferred← citeshttps://doi.org/10.1016/j.fluid.2007.10.018openalex-snapshot
Prediction of physicochemical properties of energetic materials
inferred← citeshttps://doi.org/10.1016/j.ijpharm.2018.05.033openalex-snapshot
New prediction methods for solubility parameters based on molecular sigma profiles using pharmaceutical materials
inferred← citeshttps://doi.org/10.1016/j.ijpharm.2024.124416openalex-snapshot
Trimethoprim-Based multicomponent solid Systems: Mechanochemical Screening, characterization and antibacterial activity assessment
inferred← citeshttps://doi.org/10.1016/j.jiec.2019.06.034openalex-snapshot
Investigating the solubility of petroleum asphaltene in ionic liquids and their interaction using COSMO-RS
inferred← citeshttps://doi.org/10.1016/j.jpba.2016.04.001openalex-snapshot
Multivariate assessment of lipophilicity scales—computational and reversed phase thin-layer chromatographic indices
inferred← citeshttps://doi.org/10.1016/j.molliq.2026.129726openalex-snapshot
Determination of the affinity of policosanol for organic solvents using Hansen solubility parameters
inferred← citeshttps://doi.org/10.1016/j.molstruc.2008.07.004openalex-snapshot
P-Dimethylaminobenzaldehyde semicarbazone: The bonding abilities of imine nitrogen atom
inferred← citeshttps://doi.org/10.1016/j.seppur.2025.132413openalex-snapshot
Prediction of the solubility of fluorinated gases in ionic liquids by machine learning with COSMO-RS-based descriptors
inferred← citeshttps://doi.org/10.1016/j.tiv.2009.09.009openalex-snapshot
A tentative quantitative structure–toxicity relationship study of benzodiazepine drugs
inferred← citeshttps://doi.org/10.1016/j.xphs.2020.10.068openalex-snapshot
Synergistic Computational Modeling Approaches as Team Players in the Game of Solubility Predictions
inferred← citeshttps://doi.org/10.1021/acs.cgd.2c01072openalex-snapshot
Exploring the Cocrystal Landscape of Posaconazole by Combining High-Throughput Screening Experimentation with Computational Chemistry
inferred← citeshttps://doi.org/10.1021/acs.chemrev.0c01265openalex-snapshot
Toward the Proactive Design of Sustainable Chemicals: Ionic Liquids as a Prime Example
inferred← citeshttps://doi.org/10.1021/acs.chemrev.5b00215openalex-snapshot
A General Guidebook for the Theoretical Prediction of Physicochemical Properties of Chemicals for Regulatory Purposes
inferred← citeshttps://doi.org/10.1021/acs.est.0c06506openalex-snapshot
Predicting Partition Coefficients of Short-Chain Chlorinated Paraffin Congeners by COSMO-RS-Trained Fragment Contribution Models
inferred← citeshttps://doi.org/10.1021/acs.iecr.5b04955openalex-snapshot
Predicting Octanol/Water Partition Coefficients of Alcohol Ethoxylate Surfactants Using a Combination of Molecular Dynamics and the Conductor-like Screening Model for Realistic Solvents
inferred← citeshttps://doi.org/10.1021/acs.iecr.5c05289openalex-snapshot
Hybrid Descriptor-Based Machine Learning and COSMO-RS Modeling for Accurate Flash Point Prediction of Organic Chemicals
inferred← citeshttps://doi.org/10.1021/acs.jcim.0c01478openalex-snapshot
Alkane/Water Partition Coefficient Calculation Based on the Modified AM1 Method and Internal Hydrogen Bonding Sampling Using COSMO-RS
inferred← citeshttps://doi.org/10.1021/acs.jcim.6b00003openalex-snapshot
Coarse-Grained Models for Automated Fragmentation and Parametrization of Molecular Databases
inferred← citeshttps://doi.org/10.1021/acs.jcim.9b00224openalex-snapshot
Physics-Based Method for Modeling Passive Membrane Permeability and Translocation Pathways of Bioactive Molecules
inferred← citeshttps://doi.org/10.1021/acs.jpca.6b12149openalex-snapshot
Solvent Effects on Optical Rotation: On the Balance between Hydrogen Bonding and Shifts in Dihedral Angles
inferred← citeshttps://doi.org/10.1021/acs.jpcb.9b04061openalex-snapshot
Predicting Octanol–Water Partition Coefficients: Are Quantum Mechanical Implicit Solvent Models Better than Empirical Fragment-Based Methods?
inferred← citeshttps://doi.org/10.1021/acs.jpclett.0c02836openalex-snapshot
COSMO-RS-Based Descriptors for the Machine Learning-Enabled Screening of Nucleotide Analogue Drugs against SARS-CoV‑2
inferred← citeshttps://doi.org/10.1021/acs.molpharmaceut.0c00645openalex-snapshot
In Silico , In Vitro , and In Vivo Evaluation of Precipitation Inhibitors in Supersaturated Lipid-Based Formulations of Venetoclax
inferred← citeshttps://doi.org/10.1021/acs.molpharmaceut.1c00832openalex-snapshot
Hydroxypropyl Cellulose for Drug Precipitation Inhibition: From the Potential of Molecular Interactions to Performance Considering Microrheology
inferred← citeshttps://doi.org/10.1021/acs.molpharmaceut.9b00801openalex-snapshot
From Quantum Chemistry to Prediction of Drug Solubility in Glycerides
inferred← citeshttps://doi.org/10.1021/acsomega.2c00672openalex-snapshot
Electroreduction of CO2 and Quantification in New Transition-Metal-Based Deep Eutectic Solvents Using Single-Atom Ag Electrocatalyst
inferred← citeshttps://doi.org/10.1021/acsomega.2c04739openalex-snapshot
Bifunctional Ionic Deep Eutectic Electrolytes for CO2 Electroreduction
inferred← citeshttps://doi.org/10.1021/ci050464mopenalex-snapshot
COSMOsim: Bioisosteric Similarity Based on COSMO-RS σ Profiles
inferred← citeshttps://doi.org/10.1021/ci300205popenalex-snapshot
COSMOsim3D: 3D-Similarity and Alignment Based on COSMO Polarization Charge Densities
inferred← citeshttps://doi.org/10.1021/ci300231topenalex-snapshot
COSMOsar3D: Molecular Field Analysis Based on Local COSMO σ-Profiles
inferred← citeshttps://doi.org/10.1021/ci600385wopenalex-snapshot
Prediction of Blood-Βrain Partitioning and Human Serum Albumin Binding Based on COSMO-RS σ-Moments
inferred← citeshttps://doi.org/10.1021/ie3023675openalex-snapshot
COSMOquick: A Novel Interface for Fast σ-Profile Composition and Its Application to COSMO-RS Solvent Screening Using Multiple Reference Solvents
inferred← citeshttps://doi.org/10.1039/9781837070206-00721openalex-snapshot
Leveraging Machine Learning for Network Pharmacology
inferred← citeshttps://doi.org/10.1039/9781847558879-00240openalex-snapshot
Early ADME/T Predictions: Toy or Tool?
inferred← citeshttps://doi.org/10.1039/c5cp02937fopenalex-snapshot
Charting the known chemical space for non-aqueous lithium–air battery electrolyte solvents
inferred← citeshttps://doi.org/10.1039/d0cp04903dopenalex-snapshot
Mechanistic insights into carbon dioxide utilization by superoxide ion generated electrochemically in ionic liquid electrolyte
inferred← citeshttps://doi.org/10.1039/d2cp02301fopenalex-snapshot
Distinct effects of zwitterionic molecules on ionic solvation in (ethylene oxide) 10 : a molecular dynamics simulation study
inferred← citeshttps://doi.org/10.1080/00032719.2010.511738openalex-snapshot
Pharmacokinetic Parameters of Statin Drugs Characterized by Reversed Phase High-Performance Liquid Chromatography
inferred← citeshttps://doi.org/10.1088/1674-1056/25/1/018208openalex-snapshot
High-throughput theoretical design of lithium battery materials
inferred← citeshttps://doi.org/10.1093/bib/bbad120openalex-snapshot
Machine learning for synergistic network pharmacology: a comprehensive overview
inferred← citeshttps://doi.org/10.1134/s0036024407010037openalex-snapshot
Fragment descriptors in the QSPR method: Their use for calculating the enthalpies of vaporization of organic substances
inferred← citeshttps://doi.org/10.1139/er-2015-0059openalex-snapshot
The evolution and future of environmental partition coefficients
inferred← citeshttps://doi.org/10.1146/annurev-chembioeng-073009-100903openalex-snapshot
COSMO-RS: An Alternative to Simulation for Calculating Thermodynamic Properties of Liquid Mixtures
inferred← citeshttps://doi.org/10.1186/1752-153x-3-s1-o7openalex-snapshot
Calculation of molecular lipophilicity: state of the art and comparison of methods on more than 96000 compounds
inferred← citeshttps://doi.org/10.1201/9781315364537-3openalex-snapshot
Chapter 2 Solubility Determinations for Pharmaceutical API
inferred← citeshttps://doi.org/10.1517/17460441.1.1.31openalex-snapshot
In silicoprediction of aqueous solubility
inferred← citeshttps://doi.org/10.3390/molecules24112116openalex-snapshot
Electrophilic Bromination in Flow: A Safe and Sustainable Alternative to the Use of Molecular Bromine in Batch
inferred← citeshttps://doi.org/10.3390/molecules26216721openalex-snapshot
Dihydrofolate Reductase Inhibitors: The Pharmacophore as a Guide for Co-Crystal Screening
inferred← citeshttps://doi.org/10.3390/pharmaceutics15010049openalex-snapshot
A Guide to In Silico Drug Design
inferred← citeshttps://doi.org/10.3390/pharmaceutics17030315openalex-snapshot
Computer-Aided Drug Design in Research on Chinese Materia Medica: Methods, Applications, Advantages, and Challenges
inferred← citeshttps://doi.org/10.4155/fdd-2020-0028openalex-snapshot
Artificial Intelligence in Drug Design: Algorithms, Applications, Challenges and Ethics
inferred← citeshttps://doi.org/10.4155/fmc-2018-0435openalex-snapshot
Lipophilicity in Drug Design: An Overview of Lipophilicity Descriptors in 3D-QSAR Studies
inferred← citeshttps://doi.org/10.70675/d14a892fzee11z4e23zaa89zdc7846d42415openalex-snapshot
Compréhension des phénomènes physicochimiques régissant l’adhésion et la formulation de vernis à ongles à base de résines biosourcées : approches in silico et in vitro
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.