On the public citation graph

Chemical Domain of QSAR Models from Atom-Centered Fragments

https://doi.org/10.1021/ci900313u
0 signed · 96 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 See whether every reference in this work resolves to a known work and none has been retracted — and get a dated CiteStamped badge you can embed.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/qsar.200610121openalex-snapshot
Estimation of Compartmental Half‐lives of Organic Compounds – Structural Similarity versus EPI‐Suite
inferredcites →https://doi.org/10.1002/qsar.200960003openalex-snapshot
Accurate In Silico log P Predictions: One Can't Embrace the Unembraceable
inferredcites →https://doi.org/10.1007/978-1-4020-6102-8_9openalex-snapshot
Predicting Fate-Related Physicochemical Properties
inferredcites →https://doi.org/10.1007/s00267-008-9215-2openalex-snapshot
Tiny Stowaways: Analyzing the Economic Benefits of a U.S. Environmental Protection Agency Permit Regulating Ballast Water Discharges
inferredcites →https://doi.org/10.1016/0045-6535(95)00084-lopenalex-snapshot
Group contribution methods to estimate water solubility of organic chemicals
inferredcites →https://doi.org/10.1016/j.drudis.2006.06.013openalex-snapshot
Can we estimate the accuracy of ADME–Tox predictions?
inferredcites →https://doi.org/10.1016/j.jmgm.2008.01.002openalex-snapshot
The importance of the domain of applicability in QSAR modeling
inferredcites →https://doi.org/10.1016/j.jmgm.2008.04.009openalex-snapshot
Fingerprint-based clustering applied to define a QSAR model use radius
inferredcites →https://doi.org/10.1016/j.yrtph.2007.03.003openalex-snapshot
TIMES-SS—A promising tool for the assessment of skin sensitization hazard. A characterization with respect to the OECD validation principles for (Q)SARs and an external evaluation for predictivity
inferredcites →https://doi.org/10.1021/ci0500381openalex-snapshot
A Stepwise Approach for Defining the Applicability Domain of SAR and QSAR Models
inferredcites →https://doi.org/10.1021/ci0503762openalex-snapshot
Model Selection Based on Structural Similarity−Method Description and Application to Water Solubility Prediction
inferredcites →https://doi.org/10.1021/ci7004065openalex-snapshot
Definition and Detection of Outliers in Chemical Space
inferredcites →https://doi.org/10.1021/ci800253uopenalex-snapshot
External Validation and Prediction Employing the Predictive Squared Correlation Coefficient — Test Set Activity Mean vs Training Set Activity Mean
inferredcites →https://doi.org/10.1021/ci9000579openalex-snapshot
Predicting the Predictability: A Unified Approach to the Applicability Domain Problem of QSAR Models
inferredcites →https://doi.org/10.1021/ci900159fopenalex-snapshot
Shannon Entropy-Based Fingerprint Similarity Search Strategy
inferredcites →https://doi.org/10.1021/es050527hopenalex-snapshot
Prediction of the Temperature Dependency of Henry's Law Constant from Chemical Structure
inferredcites →https://doi.org/10.1021/tx030049topenalex-snapshot
Identification of the Structural Requirements for Mutagenicity by Incorporating Molecular Flexibility and Metabolic Activation of Chemicals I: TA100 Model
inferredcites →https://doi.org/10.1021/tx0497954openalex-snapshot
Structural AlertsA New Classification Model to Discriminate Excess Toxicity from Narcotic Effect Levels of Organic Compounds in the Acute Daphnid Assay
inferredcites →https://doi.org/10.1039/p29940001777openalex-snapshot
Hydrogen bonding. Part 34. The factors that influence the solubility of gases and vapours in water at 298 K, and a new method for its determination
inferredcites →https://doi.org/10.1080/10915810591000631openalex-snapshot
Skin Sensitization: Modeling Based on Skin Metabolism Simulation and Formation of Protein Conjugates
inferredcites →https://doi.org/10.1897/05-367r.1openalex-snapshot
Comparison of the applicability domain of a quantitative structure-activity relationship for estrogenicity with a large chemical inventory

What points at this work

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

inferred← citeshttps://doi.org/10.1002/chin.201013205openalex-snapshot
ChemInform Abstract: Chemical Domain of QSAR Models from Atom‐Centered Fragments.
inferred← citeshttps://doi.org/10.1002/etc.4373openalex-snapshot
Species sensitivity distributions for use in environmental protection, assessment, and management of aquatic ecosystems for 12 386 chemicals
inferred← citeshttps://doi.org/10.1002/ieam.4125openalex-snapshot
Compartment-Specific Screening Tools for Persistence: Potential Role and Application in the Regulatory Context
inferred← citeshttps://doi.org/10.1002/minf.201000177openalex-snapshot
A Risk Assessment Perspective of Current Practice in Characterizing Uncertainties in QSAR Regression Predictions
inferred← citeshttps://doi.org/10.1002/minf.201100098openalex-snapshot
Navigating Drug‐Like Chemical Space of Anticancer Molecules Using Genetic Algorithms and Counterpropagation Artificial Neural Networks
inferred← citeshttps://doi.org/10.1002/minf.201200085openalex-snapshot
Read‐Across Prediction of the Acute Toxicity of Organic Compounds toward the Water Flea Daphnia magna
inferred← citeshttps://doi.org/10.1002/minf.201200126openalex-snapshot
Integrated One‐Against‐One Classifiers as Tools for Virtual Screening of Compound Databases: A Case Study with CNS Inhibitors
inferred← citeshttps://doi.org/10.1002/minf.201300161openalex-snapshot
A Combinational Strategy of Model Disturbance and Outlier Comparison to Define Applicability Domain in Quantitative Structural Activity Relationship
inferred← citeshttps://doi.org/10.1002/minf.201501017openalex-snapshot
Mind the Gap! A Journey towards Computational Toxicology
inferred← citeshttps://doi.org/10.1002/wcms.1187openalex-snapshot
Modern 2D QSAR for drug discovery
inferred← citeshttps://doi.org/10.1007/978-1-0716-0150-1_22openalex-snapshot
QSARs and Read-Across for Thiochemicals: A Case Study of Using Alternative Information for REACH Registrations
inferred← citeshttps://doi.org/10.1007/s10822-013-9639-5openalex-snapshot
QSAR with experimental and predictive distributions: an information theoretic approach for assessing model quality
inferred← citeshttps://doi.org/10.1007/s10822-014-9778-3openalex-snapshot
ChemStable: a web server for rule-embedded naïve Bayesian learning approach to predict compound stability
inferred← citeshttps://doi.org/10.1007/s11030-014-9545-3openalex-snapshot
LBVS: an online platform for ligand-based virtual screening using publicly accessible databases
inferred← citeshttps://doi.org/10.1007/s11030-024-11096-0openalex-snapshot
General structure-activity relationship models for the inhibitors of Adenosine receptors: A machine learning approach
inferred← citeshttps://doi.org/10.1007/s11095-018-2561-8openalex-snapshot
QSAR Development for Plasma Protein Binding: Influence of the Ionization State
inferred← citeshttps://doi.org/10.1016/b978-0-12-409547-2.12300-5openalex-snapshot
Nontest Methods for REACH Legislation
inferred← citeshttps://doi.org/10.1016/j.chemosphere.2016.01.013openalex-snapshot
Comparison of prediction methods for octanol-air partition coefficients of diverse organic compounds
inferred← citeshttps://doi.org/10.1016/j.chemosphere.2023.140611openalex-snapshot
In silico bioavailability triggers applied to direct and indirect thyroid hormone disruptors
inferred← citeshttps://doi.org/10.1016/j.compbiomed.2014.05.009openalex-snapshot
Three dimensional quantitative structure–toxicity relationship modeling and prediction of acute toxicity for organic contaminants to algae
inferred← citeshttps://doi.org/10.1016/j.comtox.2021.100207openalex-snapshot
Development of a QSAR model to predict comedogenic potential of some cosmetic ingredients
inferred← citeshttps://doi.org/10.1016/j.ejmech.2026.119312openalex-snapshot
XenoSoM: A deep learning framework for site of metabolism prediction of xenobiotics
inferred← citeshttps://doi.org/10.1016/j.envint.2015.12.005openalex-snapshot
Inhalation threshold of toxicological concern (TTC) — Structural alerts discriminate high from low repeated-dose inhalation toxicity
inferred← citeshttps://doi.org/10.1016/j.ijbiomac.2024.131784openalex-snapshot
Unveiling G-protein coupled receptor kinase-5 inhibitors for chronic degenerative diseases: Multilayered prioritization employing explainable machine learning-driven multi-class QSAR, ligand-based pharmacophore and free energy-inspired molecular simulation
inferred← citeshttps://doi.org/10.1016/j.jhazmat.2026.143075openalex-snapshot
Environment and human-health related rodent acute oral toxicity assessment of aniline compounds and their derivatives using QSTR and q-RASTR-based new approach methodologies
inferred← citeshttps://doi.org/10.1016/j.jmgm.2023.108640openalex-snapshot
Finding structural requirements of structurally diverse α-glucosidase and α-amylase inhibitors through validated and predictive 2D-QSAR and 3D-QSAR analyses
inferred← citeshttps://doi.org/10.1016/j.scitotenv.2010.10.016openalex-snapshot
Multimedia environmental chemical partitioning from molecular information
inferred← citeshttps://doi.org/10.1016/j.scitotenv.2013.03.099openalex-snapshot
Perspectives for integrating human and environmental risk assessment and synergies with socio-economic analysis
inferred← citeshttps://doi.org/10.1016/j.scitotenv.2016.01.066openalex-snapshot
Mechanism-specific and whole-organism ecotoxicity of mono-rhamnolipids
inferred← citeshttps://doi.org/10.1016/j.scitotenv.2017.10.317openalex-snapshot
PBT assessment under REACH: Screening for low aquatic bioaccumulation with QSAR classifications based on physicochemical properties to replace BCF in vivo testing on fish
inferred← citeshttps://doi.org/10.1016/j.scitotenv.2018.09.288openalex-snapshot
Integrating bioassays, chemical analysis and in silico techniques to identify genotoxicants in surface water
inferred← citeshttps://doi.org/10.1016/j.toxlet.2013.05.557openalex-snapshot
TTC: A new concept for inhalation exposure
inferred← citeshttps://doi.org/10.1016/j.yrtph.2010.08.007openalex-snapshot
Exposure-based waiving under REACH
inferred← citeshttps://doi.org/10.1016/j.yrtph.2011.09.005openalex-snapshot
Improvement of the Cramer classification for oral exposure using the database TTC RepDose – A strategy description
inferred← citeshttps://doi.org/10.1016/j.yrtph.2013.01.002openalex-snapshot
The OSIRIS Weight of Evidence approach: ITS mutagenicity and ITS carcinogenicity
inferred← citeshttps://doi.org/10.1016/j.yrtph.2013.02.004openalex-snapshot
The OSIRIS Weight of Evidence approach: ITS for the endpoints repeated-dose toxicity (RepDose ITS)
inferred← citeshttps://doi.org/10.1016/j.yrtph.2013.05.007openalex-snapshot
A comparative survey of chemistry-driven in silico methods to identify hazardous substances under REACH
inferred← citeshttps://doi.org/10.1016/j.yrtph.2013.06.003openalex-snapshot
The OSIRIS Weight of Evidence approach: ITS for skin sensitisation
inferred← citeshttps://doi.org/10.1016/j.yrtph.2013.10.003openalex-snapshot
A European perspective on alternatives to animal testing for environmental hazard identification and risk assessment
inferred← citeshttps://doi.org/10.1021/acs.est.2c05623openalex-snapshot
Henry’s Law Constant─A General-Purpose Fragment Model to Predict Log Kaw from Molecular Structure
inferred← citeshttps://doi.org/10.1021/acs.est.2c06170openalex-snapshot
Octanol/Air Partition Coefficient─A General-Purpose Fragment Model to Predict Log Koa from Molecular Structure
inferred← citeshttps://doi.org/10.1021/acs.est.3c03860openalex-snapshot
Applicability Domains Based on Molecular Graph Contrastive Learning Enable Graph Attention Network Models to Accurately Predict 15 Environmental End Points
inferred← citeshttps://doi.org/10.1021/acs.est.4c11085openalex-snapshot
Transfer Learning with a Graph Attention Network and Weighted Loss Function for Screening of Persistent, Bioaccumulative, Mobile, and Toxic Chemicals
inferred← citeshttps://doi.org/10.1021/acs.jcim.5b00110openalex-snapshot
The Relative Importance of Domain Applicability Metrics for Estimating Prediction Errors in QSAR Varies with Training Set Diversity
inferred← citeshttps://doi.org/10.1021/acs.jcim.6c00597openalex-snapshot
Multitask Learning for Membrane Permeability Prediction across Assays with Prediction Reliability Assessment
inferred← citeshttps://doi.org/10.1021/acs.jcim.7b00159openalex-snapshot
Applying Mondrian Cross-Conformal Prediction To Estimate Prediction Confidence on Large Imbalanced Bioactivity Data Sets
inferred← citeshttps://doi.org/10.1021/acs.jcim.8b00114openalex-snapshot
General Approach to Estimate Error Bars for Quantitative Structure–Activity Relationship Predictions of Molecular Activity
inferred← citeshttps://doi.org/10.1021/acs.jpca.9b05994openalex-snapshot
Revisiting Formic Acid Decomposition by a Graph-Theoretical Approach
inferred← citeshttps://doi.org/10.1021/ci1001179openalex-snapshot
Tautomer Identification and Tautomer Structure Generation Based on the InChI Code
inferred← citeshttps://doi.org/10.1021/ci200075gopenalex-snapshot
Identification of Toxifying and Detoxifying Moieties for Mutagenicity Prediction by Priority Assessment
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/ci300004nopenalex-snapshot
Three Useful Dimensions for Domain Applicability in QSAR Models Using Random Forest
inferred← citeshttps://doi.org/10.1021/ci300554topenalex-snapshot
Interpretable, Probability-Based Confidence Metric for Continuous Quantitative Structure–Activity Relationship Models
inferred← citeshttps://doi.org/10.1021/ci400084kopenalex-snapshot
Time-Split Cross-Validation as a Method for Estimating the Goodness of Prospective Prediction.
inferred← citeshttps://doi.org/10.1021/ci400482eopenalex-snapshot
Using Random Forest To Model the Domain Applicability of Another Random Forest Model
inferred← citeshttps://doi.org/10.1021/es200361ropenalex-snapshot
Quantitative Read-Across for Predicting the Acute Fish Toxicity of Organic Compounds
inferred← citeshttps://doi.org/10.1038/s41467-025-57582-3openalex-snapshot
A data-driven generative strategy to avoid reward hacking in multi-objective molecular design
inferred← citeshttps://doi.org/10.1039/9781849732093-00301openalex-snapshot
Developing the Applicability Domain of In Silico Models: Relevance, Importance and Methods
inferred← citeshttps://doi.org/10.1039/9781849734400-00001openalex-snapshot
An Introduction to Chemical Grouping, Categories and Read-Across to Predict Toxicity
inferred← citeshttps://doi.org/10.1039/c2gc16267aopenalex-snapshot
Modeling and predicting aquatic aerobic biodegradation – a review from a user's perspective
inferred← citeshttps://doi.org/10.1039/c5tx00055fopenalex-snapshot
Computational toxicology, friend or foe?
inferred← citeshttps://doi.org/10.1039/c6em00600kopenalex-snapshot
Classification of baseline toxicants for QSAR predictions to replace fish acute toxicity studies
inferred← citeshttps://doi.org/10.1063/5.0252043openalex-snapshot
Considerations in the use of machine learning force fields for free energy calculations
inferred← citeshttps://doi.org/10.1080/10629361003773997openalex-snapshot
A quantitative structure-activity relationship study on serotonin 5-HT6receptor ligands: indolyl and piperidinyl sulphonamides
inferred← citeshttps://doi.org/10.1080/1062936x.2010.501815openalex-snapshot
Development of an ecotoxicity QSAR model for the KAshinhou Tool for Ecotoxicity (KATE) system, March 2009 version
inferred← citeshttps://doi.org/10.1186/s12302-016-0094-5openalex-snapshot
Screening for potential endocrine disruptors in fish: evidence from structural alerts and in vitro and in vivo toxicological assays
inferred← citeshttps://doi.org/10.1371/journal.pone.0267471openalex-snapshot
Computational prediction of potential inhibitors for SARS-COV-2 main protease based on machine learning, docking, MM-PBSA calculations, and metadynamics
inferred← citeshttps://doi.org/10.1517/17425255.2012.724059openalex-snapshot
Latest advances in computational genotoxicity prediction
inferred← citeshttps://doi.org/10.2139/ssrn.6250422openalex-snapshot
Environmental and Human-Health Related Rodent Acute Oral Toxicity Assessment of Aniline Compounds and their Derivatives using QSTR and q-RASTR-based New Approach Methodologies
inferred← citeshttps://doi.org/10.26434/chemrxiv-2024-dh681openalex-snapshot
Avoiding Reward Hacking in Multi-Objective Molecular Design: A Data-Driven Generative Strategy with a Reliable Design Framework
inferred← citeshttps://doi.org/10.3109/10408444.2010.494175openalex-snapshot
A review of the electrophilic reaction chemistry involved in covalent DNA binding
inferred← citeshttps://doi.org/10.3390/ijms21082954openalex-snapshot
ERGO: Breaking Down the Wall between Human Health and Environmental Testing of Endocrine Disrupters
inferred← citeshttps://doi.org/10.3390/toxins13100734openalex-snapshot
Prioritization of Mycotoxins Based on Their Genotoxic Potential with an In Silico-In Vitro Strategy
inferred← citeshttps://doi.org/10.4018/ijqspr.2016010102openalex-snapshot
Applicability Domain for QSAR Models
inferred← citeshttps://doi.org/10.5821/dissertation-2117-110438openalex-snapshot
Ecotoxicological risk of pollutants in Iberian rivers
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.