On the public citation graph
2D QSAR Consensus Prediction for High-Throughput Virtual Screening. An Application to COX-2 Inhibition Modeling and Screening of the NCI Database
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.
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known work and none has been retracted — and get a dated CiteStamped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/10.1007/978-1-4612-0745-0openalex-snapshot
Bayesian Learning for Neural Networks
inferredcites →https://doi.org/10.1007/bf00124364openalex-snapshot
Sample-distance partial least squares: PLS optimized for many variables, with application to CoMFA
inferredcites →https://doi.org/10.1007/bf00337288openalex-snapshot
Self-organized formation of topologically correct feature maps
inferredcites →https://doi.org/10.1007/s001090000094openalex-snapshot
New insights into the role of COX 2 in inflammation
inferredcites →https://doi.org/10.1007/s004320000225openalex-snapshot
Cyclooxygenase-2: a novel target for cancer chemotherapy?
inferredcites →https://doi.org/10.1016/0040-4020(80)80168-2openalex-snapshot
Iterative partial equalization of orbital electronegativity—a rapid access to atomic charges
inferredcites →https://doi.org/10.1016/0169-7439(92)80076-gopenalex-snapshot
A new algorithm for optimal, distance-based experimental design
inferredcites →https://doi.org/10.1016/0306-3623(93)90018-sopenalex-snapshot
NS-398, a novel non-steroidal anti-inflammatory drug with potent analgesic and antipyretic effects, which causes minimal stomach lesions
inferredcites →https://doi.org/10.1016/s0167-4943(01)00091-7openalex-snapshot
Cyclooxygenase and Alzheimer's disease: implications for preventive initiatives to slow the progression of clinical dementia
inferredcites →https://doi.org/10.1016/s0898-1221(96)90007-3openalex-snapshot
Advances in knowledge discovery and data mining
inferredcites →https://doi.org/10.1016/s1093-3263(00)00068-1openalex-snapshot
A widely applicable set of descriptors
inferredcites →https://doi.org/10.1016/s1367-5931(00)00229-5openalex-snapshot
Chemogenomic approaches to drug discovery
inferredcites →https://doi.org/10.1021/ci000150topenalex-snapshot
Comparison of the NCI Open Database with Seven Large Chemical Structural Databases
inferredcites →https://doi.org/10.1021/ci000450aopenalex-snapshot
Use of Automatic Relevance Determination in QSAR Studies Using Bayesian Neural Networks
inferredcites →https://doi.org/10.1021/ci970095xopenalex-snapshot
Rational Combinatorial Library Design. 1. Focus-2D: A New Approach to the Design of Targeted Combinatorial Chemical Libraries
inferredcites →https://doi.org/10.1021/ci980033mopenalex-snapshot
Novel Variable Selection Quantitative Structure−Property Relationship Approach Based on the k -Nearest-Neighbor Principle
inferredcites →https://doi.org/10.1021/ci990307lopenalex-snapshot
Prediction of Physicochemical Parameters by Atomic Contributions
inferredcites →https://doi.org/10.1021/jm0000719openalex-snapshot
Selective Cyclooxygenase-2 Inhibitors: Heteroaryl Modified 1,2-Diarylimidazoles Are Potent, Orally Active Antiinflammatory Agents
inferredcites →https://doi.org/10.1021/jm0003992openalex-snapshot
Detailed Analysis of Scoring Functions for Virtual Screening
inferredcites →https://doi.org/10.1021/jm001044lopenalex-snapshot
Protein-Based Virtual Screening of Chemical Databases. 1. Evaluation of Different Docking/Scoring Combinations
inferredcites →https://doi.org/10.1021/jm00390a003openalex-snapshot
Peptide quantitative structure-activity relationships, a multivariate approach
inferredcites →https://doi.org/10.1021/jm00390a004openalex-snapshot
C3-Methylated 5-hydroxy-2-(dipropylamino)tetralins: conformational and steric parameters of importance for central dopamine receptor activation
inferredcites →https://doi.org/10.1021/jm0101343openalex-snapshot
Three-Dimensional Quantitative Structure−Activity Relationships of Cyclo-oxygenase-2 (COX-2) Inhibitors: A Comparative Molecular Field Analysis
inferredcites →https://doi.org/10.1021/jm960803qopenalex-snapshot
Synthesis and Biological Evaluation of the 1,5-Diarylpyrazole Class of Cyclooxygenase-2 Inhibitors: Identification of 4-[5-(4-Methylphenyl)-3- (trifluoromethyl)-1 H -pyrazol-1-yl]benzenesulfonamide (SC-58635, Celecoxib)
inferredcites →https://doi.org/10.1038/384644a0openalex-snapshot
Structural basis for selective inhibition of cyclooxygenase-2 by anti-inflammatory agents
inferredcites →https://doi.org/10.1038/384648b0openalex-snapshot
Erratum: A transcriptional partner for MAD proteins in TGF-β signalling
inferredcites →https://doi.org/10.1042/bj3050479openalex-snapshot
Expression and selective inhibition of the constitutive and inducible forms of human cyclo-oxygenase
inferredcites →https://doi.org/10.1212/wnl.48.3.626openalex-snapshot
Risk of Alzheimer's disease and duration of NSAID use
inferredcites →https://doi.org/10.1212/wnl.48.3.632openalex-snapshot
Assessment of CSF levels of tau protein in mildly demented patients with Alzheimer's disease
What points at this work
Incoming claims: where this work appears in other papers’ reference lists and arguments.
inferred← citeshttps://doi.org/10.1002/9783527645121.ch2openalex-snapshot
Developing Best Practices for Descriptor‐Based Property Prediction: Appropriate Matching of Datasets, Descriptors, Methods, and Expectations
inferred← citeshttps://doi.org/10.1002/chin.200417235openalex-snapshot
2D QSAR Consensus Prediction for High‐Throughput Virtual Screening. An Application to COX‐2 Inhibition Modeling and Screening of the NCI Database.
inferred← citeshttps://doi.org/10.1002/cjoc.200990222openalex-snapshot
Improving the Robustness and Stability of Partial Least Squares Regression for Near‐infrared Spectral Analysis
inferred← citeshttps://doi.org/10.1002/cmdc.200500099openalex-snapshot
In Silico Classification of hERG Channel Blockers: a Knowledge‐Based Strategy
inferred← citeshttps://doi.org/10.1002/minf.201200086openalex-snapshot
Determination of the Potential of Drug Candidates to Cause Severe Skin Disorders Using Computational Modeling
inferred← citeshttps://doi.org/10.1002/minf.201200170openalex-snapshot
A Novel Strategy of Structural Similarity Based Consensus Modeling
inferred← citeshttps://doi.org/10.1002/minf.201700076openalex-snapshot
Structure Modification toward Applicability Domain of a QSAR/QSPR Model Considering Activity/Property
inferred← citeshttps://doi.org/10.1002/minf.201800124openalex-snapshot
Integrated QSAR Models to Predict Acute Oral Systemic Toxicity
inferred← citeshttps://doi.org/10.1002/qsar.200630142openalex-snapshot
Quantitative Aggregation–Activity Relationship (QAAR): Supermolecular View, Dimer as the Simplest Aggregation State and Monomolecule
inferred← citeshttps://doi.org/10.1007/978-1-4020-9783-6_5openalex-snapshot
Virtual Screening and Molecular Design Based on Hierarchical Qsar Technology
inferred← citeshttps://doi.org/10.1007/978-1-60327-101-1_8openalex-snapshot
Neural Networks in Building QSAR Models
inferred← citeshttps://doi.org/10.1007/978-3-031-67841-7_5openalex-snapshot
Quantitative Structure-Activity Analysis Using Conceptual DFT and Information Theory-based Descriptors
inferred← citeshttps://doi.org/10.1007/978-94-007-0923-2_8openalex-snapshot
New Advances in QSPR/QSAR Analysis of Nitrocompounds: Solubility, Lipophilicity, and Toxicity
inferred← citeshttps://doi.org/10.1007/978-94-017-9257-8_12openalex-snapshot
Consensus Drug Design Using IT Microcosm
inferred← citeshttps://doi.org/10.1007/s00217-022-04044-5openalex-snapshot
A survey on computational taste predictors
inferred← citeshttps://doi.org/10.1007/s00894-010-0679-7openalex-snapshot
Modeling the binding modes of stilbene analogs to cyclooxygenase-2: a molecular docking study
inferred← citeshttps://doi.org/10.1007/s10822-005-9014-2openalex-snapshot
Why relevant chemical information cannot be exchanged without disclosing structures
inferred← citeshttps://doi.org/10.1007/s10822-007-9139-6openalex-snapshot
Generation of in-silico cytochrome P450 1A2, 2C9, 2C19, 2D6, and 3A4 inhibition QSAR models
inferred← citeshttps://doi.org/10.1007/s10822-008-9177-8openalex-snapshot
A ligand’s-eye view of protein binding
inferred← citeshttps://doi.org/10.1007/s10822-008-9179-6openalex-snapshot
Hierarchical QSAR technology based on the Simplex representation of molecular structure
inferred← citeshttps://doi.org/10.1007/s10822-008-9225-4openalex-snapshot
Considerations and recent advances in QSAR models for cytochrome P450-mediated drug metabolism prediction
inferred← citeshttps://doi.org/10.1007/s11030-006-9039-zopenalex-snapshot
Reverse fingerprinting, similarity searching by group fusion and fingerprint bit importance
inferred← citeshttps://doi.org/10.1007/s11030-015-9624-0openalex-snapshot
Discovery of new $${\varvec{Mycobacterium~tuberculosis}}$$ M y c o b a c t e r i u m t u b e r c u l o s i s proteasome inhibitors using a knowledge-based computational screening approach
inferred← citeshttps://doi.org/10.1007/s11030-015-9637-8openalex-snapshot
Erratum to: Discovery of new Mycobacterium tuberculosis proteasome inhibitors using a knowledge-based computational screening approach
inferred← citeshttps://doi.org/10.1016/b978-0-12-409547-2.14703-1openalex-snapshot
Chemometrics for QSAR Modeling
inferred← citeshttps://doi.org/10.1016/b978-0-443-33032-2.00018-6openalex-snapshot
Leveraging artificial intelligence for drug development and drug discovery
inferred← citeshttps://doi.org/10.1016/b978-044452701-1.00007-7openalex-snapshot
Chemometrics in QSAR
inferred← citeshttps://doi.org/10.1016/j.aca.2007.07.023openalex-snapshot
Removing uncertain variables based on ensemble partial least squares
inferred← citeshttps://doi.org/10.1016/j.bmc.2007.03.062openalex-snapshot
Assessing potency of c-Jun N-terminal kinase 3 (JNK3) inhibitors using 2D molecular descriptors and binary QSAR methodology
inferred← citeshttps://doi.org/10.1016/j.bmc.2008.01.017openalex-snapshot
A binary QSAR model for classification of hERG potassium channel blockers
inferred← citeshttps://doi.org/10.1016/j.bmcl.2004.09.068openalex-snapshot
QSAR modelling of HIV-1 reverse transcriptase inhibition by benzoxazinones using a combination of P_VSA and pharmacophore feature descriptors
inferred← citeshttps://doi.org/10.1016/j.bmcl.2005.03.119openalex-snapshot
QSAR analysis of thiazole benzenesulfonamide substituted 3-pyridylethanolamines as β3-adrenergic receptor agonist
inferred← citeshttps://doi.org/10.1016/j.bmcl.2005.07.067openalex-snapshot
QSAR analysis of meclofenamic acid analogues as selective COX-2 inhibitors
inferred← citeshttps://doi.org/10.1016/j.bmcl.2005.10.069openalex-snapshot
Quantitative structure–activity analysis of 5-arylidene-2,4-thiazolidinediones as aldose reductase inhibitors
inferred← citeshttps://doi.org/10.1016/j.chemosphere.2015.06.022openalex-snapshot
Exploring simple, transparent, interpretable and predictive QSAR models for classification and quantitative prediction of rat toxicity of ionic liquids using OECD recommended guidelines
inferred← citeshttps://doi.org/10.1016/j.crci.2016.05.015openalex-snapshot
In silico receptor-based drug design of X,Y-benzenesulfonamide derivatives as selective COX-2 inhibitors
inferred← citeshttps://doi.org/10.1016/j.drudis.2011.10.022openalex-snapshot
The value of in silico chemistry in the safety assessment of chemicals in the consumer goods and pharmaceutical industries
inferred← citeshttps://doi.org/10.1016/j.jmgm.2006.06.005openalex-snapshot
Statistical external validation and consensus modeling: A QSPR case study for Koc prediction
inferred← citeshttps://doi.org/10.1016/j.nxmate.2026.102700openalex-snapshot
Recent advances in two-dimensional material and nanocomposite-based surface plasmon resonance sensors for environmental, food, and biomedical applications
inferred← citeshttps://doi.org/10.1016/j.talanta.2006.10.022openalex-snapshot
A consensus least squares support vector regression (LS-SVR) for analysis of near-infrared spectra of plant samples
inferred← citeshttps://doi.org/10.1016/s1741-8364(04)02402-3openalex-snapshot
Using artificial neural networks to drive virtual screening of combinatorial libraries
inferred← citeshttps://doi.org/10.1021/acs.jcim.9b01057openalex-snapshot
Consensus versus Individual QSARs in Classification: Comparison on a Large-Scale Case Study
inferred← citeshttps://doi.org/10.1021/acscombsci.5b00019openalex-snapshot
Computationally Guided Identification of Novel Mycobacterium tuberculosis GlmU Inhibitory Leads, Their Optimization, and in Vitro Validation
inferred← citeshttps://doi.org/10.1021/acsomega.1c06274openalex-snapshot
A Comparative Study of the Performance for Predicting Biodegradability Classification: The Quantitative Structure–Activity Relationship Model vs the Graph Convolutional Network
inferred← citeshttps://doi.org/10.1021/ci050519kopenalex-snapshot
Assessing Different Classification Methods for Virtual Screening
inferred← citeshttps://doi.org/10.1021/ci200446yopenalex-snapshot
Library Enhancement through the Wisdom of Crowds
inferred← citeshttps://doi.org/10.1021/ci200528dopenalex-snapshot
Recognizing Pitfalls in Virtual Screening: A Critical Review
inferred← citeshttps://doi.org/10.1021/ci4000213openalex-snapshot
Quantitative Structure–Activity Relationship Models for Ready Biodegradability of Chemicals
inferred← citeshttps://doi.org/10.1021/ci400731wopenalex-snapshot
Fragment-Based Lead Discovery and Design
inferred← citeshttps://doi.org/10.1021/ci6002762openalex-snapshot
Algorithm for Exhaustive and Nonredundant Organic Stereoisomer Generation
inferred← citeshttps://doi.org/10.1039/c5ra10729fopenalex-snapshot
Multivariate statistical analysis methods in QSAR
inferred← citeshttps://doi.org/10.1039/c5ra23035gopenalex-snapshot
Discovery of neuroprotective compounds by machine learning approaches
inferred← citeshttps://doi.org/10.1080/00032710600724088openalex-snapshot
A Partial Least Squares‐Based Consensus Regression Method for the Analysis of Near‐Infrared Complex Spectral Data of Plant Samples
inferred← citeshttps://doi.org/10.1080/02772248.2016.1260133openalex-snapshot
Qualitative consensus of QSAR ready biodegradability predictions
inferred← citeshttps://doi.org/10.1080/08927022.2022.2101673openalex-snapshot
Repurposing clinically approved drugs as Wee1 checkpoint kinase inhibitors: an in silico investigation integrating molecular docking, ensemble QSAR modelling and molecular dynamics simulation
inferred← citeshttps://doi.org/10.1080/1062936x.2014.977818openalex-snapshot
Validation and extension of a similarity-based approach for prediction of acute aquatic toxicity towards Daphnia magna
inferred← citeshttps://doi.org/10.1080/10659360600787551openalex-snapshot
A model validation and consensus building environment
inferred← citeshttps://doi.org/10.1109/cibcb.2009.4925736openalex-snapshot
Application of machine learning approaches on quantitative structure activity relationships
inferred← citeshttps://doi.org/10.1109/tcbb.2011.31openalex-snapshot
Using Kernel Alignment to Select Features of Molecular Descriptors in a QSAR Study
inferred← citeshttps://doi.org/10.1186/1752-153x-2-3openalex-snapshot
A novel hybrid ultrafast shape descriptor method for use in virtual screening
inferred← citeshttps://doi.org/10.1248/yakushi.127.527openalex-snapshot
Screening Method for Nonsteroidal Antiinflammatory Drugs Based on the Cyclooxygenase 2 Pathway Activated by Serum-Free Stimulation in A549 Cells
inferred← citeshttps://doi.org/10.1517/17460441.2012.668182openalex-snapshot
Decision tree models for data mining in hit discovery
inferred← citeshttps://doi.org/10.2174/138620709789824736openalex-snapshot
Protein-Protein Interaction Inhibition (2P2I): Fewer and Fewer Undruggable Targets
inferred← citeshttps://doi.org/10.2174/1389557520666200730161549openalex-snapshot
Virtual Screening of Natural Products Database
inferred← citeshttps://doi.org/10.3109/14756366.2011.552885openalex-snapshot
Structural feature study of benzofuran derivatives as farnesyltransferase inhibitors
inferred← citeshttps://doi.org/10.3233/ci-2008-0016openalex-snapshot
ChemModLab: A Web-Based Cheminformatics Modeling Laboratory
inferred← citeshttps://doi.org/10.3389/fchem.2017.00053openalex-snapshot
A QSTR-Based Expert System to Predict Sweetness of Molecules
inferred← citeshttps://doi.org/10.3390/ijerph19074338openalex-snapshot
Multi-Strategy Assessment of Different Uses of QSAR under REACH Analysis of Alternatives to Advance Information Transparency
inferred← citeshttps://doi.org/10.3390/ijms232112882openalex-snapshot
Alvascience: A New Software Suite for the QSAR Workflow Applied to the Blood–Brain Barrier Permeability
inferred← citeshttps://doi.org/10.4155/fmc-2018-0314openalex-snapshot
Deep Learning and Virtual Drug Screening
inferred← citeshttps://doi.org/10.4155/fmc.10.194openalex-snapshot
Per Aspera Ad Astra : Application of Simplex Qsar Approach in Antiviral Research
inferred← citeshttps://doi.org/10.4155/fsoa-2017-0052openalex-snapshot
Current Trends in Quantitative Structure–Activity Relationship Validation and Applications On Drug Discovery
inferred← citeshttps://doi.org/10.70675/95d49fabz6ca4z4b31z8099zc3c87d8000b4openalex-snapshot
Modulateurs synthétiques de la kallikréine 6, protéase à sérine impliquée dans les maladies neurodégénératives : identification, mécanisme d’action et validation de concept
inferred← citeshttps://doi.org/10.70675/f0cedbe1z6c18z48e4z901cza22a3ae4e98aopenalex-snapshot
Les triplets pharmacophoriques flous : développement et applications
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.