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Data Set Modelability by QSAR
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What this work says
Outgoing claims: the papers this work cites, builds on, or argues with.
inferredcites →https://doi.org/10.1002/9783527613106openalex-snapshot
Handbook of Molecular Descriptors
inferredcites →https://doi.org/10.1002/cmdc.201100179openalex-snapshot
From Activity Cliffs to Target‐Specific Scoring Models and Pharmacophore Hypotheses
inferredcites →https://doi.org/10.1002/minf.201000061openalex-snapshot
Best Practices for QSAR Model Development, Validation, and Exploitation
inferredcites →https://doi.org/10.1002/minf.201300076openalex-snapshot
Using Graph Indices for the Analysis and Comparison of Chemical Datasets
inferredcites →https://doi.org/10.1002/qsar.200810084openalex-snapshot
Are the Chemical Structures in Your QSAR Correct?
inferredcites →https://doi.org/10.1007/s10822-008-9179-6openalex-snapshot
Hierarchical QSAR technology based on the Simplex representation of molecular structure
inferredcites →https://doi.org/10.1007/s11095-012-0935-xopenalex-snapshot
Human Intestinal Transporter Database: QSAR Modeling and Virtual Profiling of Drug Uptake, Efflux and Interactions
inferredcites →https://doi.org/10.1016/j.taap.2010.02.014openalex-snapshot
A high-throughput method for assessing chemical toxicity using a Caenorhabditis elegans reproduction assay
inferredcites →https://doi.org/10.1021/ci00003a007openalex-snapshot
An integrated approach to three-dimensional information management with MACCS-3D
inferredcites →https://doi.org/10.1021/ci0504317openalex-snapshot
Combinatorial QSAR Modeling of P-Glycoprotein Substrates
inferredcites →https://doi.org/10.1021/ci060117sopenalex-snapshot
On Outliers and Activity CliffsWhy QSAR Often Disappoints
inferredcites →https://doi.org/10.1021/ci100176xopenalex-snapshot
Trust, But Verify: On the Importance of Chemical Structure Curation in Cheminformatics and QSAR Modeling Research
inferredcites →https://doi.org/10.1021/ci7004093openalex-snapshot
Structure−Activity Landscape Index: Identifying and Quantifying Activity Cliffs
inferredcites →https://doi.org/10.1021/ci700443vopenalex-snapshot
Combinatorial QSAR Modeling of Chemical Toxicants Tested against Tetrahymena pyriformis
inferredcites →https://doi.org/10.1021/jm401120gopenalex-snapshot
Recent Progress in Understanding Activity Cliffs and Their Utility in Medicinal Chemistry
inferredcites →https://doi.org/10.1093/toxsci/kfs159openalex-snapshot
A Comprehensive Statistical Analysis of Predicting In Vivo Hazard Using High-Throughput In Vitro Screening
inferredcites →https://doi.org/10.2174/157340908785747465openalex-snapshot
ISIDA - Platform for Virtual Screening Based on Fragment and Pharmacophoric Descriptors
What points at this work
Incoming claims: where this work appears in other papers’ reference lists and arguments.
inferred← citeshttps://doi.org/10.1002/9781119282594.ch8openalex-snapshot
Computational Tools for ADMET Profiling
inferred← citeshttps://doi.org/10.1002/jcc.23803openalex-snapshot
k‐Nearest neighbors optimization‐based outlier removal
inferred← citeshttps://doi.org/10.1002/jcc.26223openalex-snapshot
HCVpred : A web server for predicting the bioactivity of hepatitis C virus NS5B inhibitors
inferred← citeshttps://doi.org/10.1002/minf.201400024openalex-snapshot
The Calculation of Molecular Structural Similarity: Principles and Practice
inferred← citeshttps://doi.org/10.1002/minf.201600143openalex-snapshot
Cheminformatics Modeling of Amine Solutions for Assessing their CO2Absorption Properties
inferred← citeshttps://doi.org/10.1002/minf.201800078openalex-snapshot
Ecotoxicological Modeling, Ranking and Prioritization of Pharmaceuticals Using QSTR and i‐QSTTR Approaches: Application of 2D and Fragment Based Descriptors
inferred← citeshttps://doi.org/10.1002/minf.201800156openalex-snapshot
Predictive Computational Tools for Assessment of Ecotoxicological Activity of Organic Micropollutants in Various Water Sources in Brazil
inferred← citeshttps://doi.org/10.1002/minf.202000113openalex-snapshot
QSAR Modeling of SARS‐CoV M pro Inhibitors Identifies Sufugolix, Cenicriviroc, Proglumetacin, and other Drugs as Candidates for Repurposing against SARS‐CoV‐2
inferred← citeshttps://doi.org/10.1002/minf.202000215openalex-snapshot
Cheminformatics Analysis of Fluoroquinolones and their Inhibition Potency Against Four Pathogens
inferred← citeshttps://doi.org/10.1007/978-1-0716-0150-1_3openalex-snapshot
Best Practices for Constructing Reproducible QSAR Models
inferred← citeshttps://doi.org/10.1007/978-1-0716-4003-6_17openalex-snapshot
MolPredictX: A Pioneer Mobile App Version for Online Biological Activity Predictions by Machine Learning Models
inferred← citeshttps://doi.org/10.1007/978-1-4899-7445-7_7openalex-snapshot
Modelability Criteria: Statistical Characteristics Estimating Feasibility to Build Predictive QSAR Models for a Dataset
inferred← citeshttps://doi.org/10.1007/978-3-030-83244-5_7openalex-snapshot
Dataset Modelability by QSAR: Continuous Response Variable
inferred← citeshttps://doi.org/10.1007/978-3-031-20730-3_13openalex-snapshot
Applicability Domain Characterization for Machine Learning QSAR Models
inferred← citeshttps://doi.org/10.1007/978-3-032-10081-8_1openalex-snapshot
QSAR: A Tool of Predictive Cheminformatics
inferred← citeshttps://doi.org/10.1007/978-3-032-10081-8_4openalex-snapshot
The Arithmetic Residuals in K-Groups Analysis (ARKA) for the Detection of Activity Cliffs
inferred← citeshttps://doi.org/10.1007/978-3-032-10081-8_5openalex-snapshot
Activity Cliffs and Dataset Modelability: Future Roadmaps
inferred← citeshttps://doi.org/10.1007/978-3-319-56850-8_8openalex-snapshot
Quantitative Structure-Epigenetic Activity Relationships
inferred← citeshttps://doi.org/10.1007/978-94-007-6169-8_37-3openalex-snapshot
Predictive QSAR Modeling: Methods and Applications in Drug Discovery and Chemical Risk Assessment
inferred← citeshttps://doi.org/10.1007/s00204-015-1618-2openalex-snapshot
Toward a unifying strategy for the structure-based prediction of toxicological endpoints
inferred← citeshttps://doi.org/10.1007/s10822-019-00273-1openalex-snapshot
Influence of feature rankers in the construction of molecular activity prediction models
inferred← citeshttps://doi.org/10.1007/s10910-018-0972-8openalex-snapshot
Prediction of the datasets modelability for the building of QSAR classification models by means of the centroid based rivality index
inferred← citeshttps://doi.org/10.1016/j.ailsci.2024.100097openalex-snapshot
An integrated approach to predict activators of NRF2 - the transcription factor for oxidative stress response
inferred← citeshttps://doi.org/10.1016/j.arabjc.2024.105863openalex-snapshot
Design and evaluation of piperidine carboxamide derivatives as potent ALK inhibitors through 3D-QSAR modeling, artificial neural network and computational analysis
inferred← citeshttps://doi.org/10.1016/j.chemolab.2015.07.007openalex-snapshot
“NanoBRIDGES” software: Open access tools to perform QSAR and nano-QSAR modeling
inferred← citeshttps://doi.org/10.1016/j.chphi.2024.100544openalex-snapshot
QSAR modelling to predict structural features of certain sulfonamide as Urokinase-type Plasminogen Activator inhibitors
inferred← citeshttps://doi.org/10.1016/j.chphi.2024.100754openalex-snapshot
Cheminformatics-driven prediction of BACE-1 inhibitors: Affinity and molecular mechanism exploration
inferred← citeshttps://doi.org/10.1016/j.compbiolchem.2019.05.008openalex-snapshot
THPep: A machine learning-based approach for predicting tumor homing peptides
inferred← citeshttps://doi.org/10.1016/j.compbiomed.2023.106722openalex-snapshot
Establishment of extensive artificial intelligence models for kinase inhibitor prediction: Identification of novel PDGFRB inhibitors
inferred← citeshttps://doi.org/10.1016/j.comtox.2023.100280openalex-snapshot
Structural alerts and Machine learning modeling of “Six-pack” toxicity as alternative to animal testing
inferred← citeshttps://doi.org/10.1016/j.fct.2017.03.043openalex-snapshot
Development of a robust and validated 2D-QSPR model for sweetness potency of diverse functional organic molecules
inferred← citeshttps://doi.org/10.1016/j.fct.2017.09.037openalex-snapshot
Perspectives from the NanoSafety Modelling Cluster on the validation criteria for (Q)SAR models used in nanotechnology
inferred← citeshttps://doi.org/10.1016/j.jmgm.2026.109365openalex-snapshot
Multi-representation machine learning approaches for screening aurora kinases A & B inhibitors and insights from structural alerts
inferred← citeshttps://doi.org/10.1016/j.molstruc.2016.11.012openalex-snapshot
QSAR modeling for anti-human African trypanosomiasis activity of substituted 2-Phenylimidazopyridines
inferred← citeshttps://doi.org/10.1016/j.scijus.2017.12.004openalex-snapshot
The use of a quantitative structure-activity relationship (QSAR) model to predict GABA-A receptor binding of newly emerging benzodiazepines
inferred← citeshttps://doi.org/10.1016/j.scitotenv.2018.04.266openalex-snapshot
Rapid experimental measurements of physicochemical properties to inform models and testing
inferred← citeshttps://doi.org/10.1016/j.vascn.2026.108426openalex-snapshot
Machine learning modeling of acute inhalation toxicity using an RFA-RFR framework, supported by explainable AI and SALI-based activity cliff analysis
inferred← citeshttps://doi.org/10.1016/j.watres.2026.126552openalex-snapshot
Machine learning for membrane-based distributed water treatment and desalination systems: Current advancements and future prospects
inferred← citeshttps://doi.org/10.1021/acs.chemmater.4c00981openalex-snapshot
Trust Not Verify? The Critical Need for Data Curation Standards in Materials Informatics
inferred← citeshttps://doi.org/10.1021/acs.chemrestox.4c00532openalex-snapshot
BoostDILI: Extreme Gradient Boost-Powered Drug-Induced Liver Injury Prediction and Structural Alerts Generation
inferred← citeshttps://doi.org/10.1021/acs.chemrestox.5c00459openalex-snapshot
Machine Learning-Based Quantitative Structure Activity Relationship Modeling of Repeated Dose Toxicity: A Data-Driven Approach Following Organisation for Economic Co-operation and Development Test Guidelines 407, 408, and 422 Supported by Experimental Validation
inferred← citeshttps://doi.org/10.1021/acs.chemrestox.9b00325openalex-snapshot
Structural Alerts and Random Forest Models in a Consensus Approach for Receptor Binding Molecular Initiating Events
inferred← citeshttps://doi.org/10.1021/acs.est.3c00648openalex-snapshot
Data-Driven Quantitative Structure–Activity Relationship Modeling for Human Carcinogenicity by Chronic Oral Exposure
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.6c00875openalex-snapshot
Structural and Electronic Features-Integrated Machine Learning Framework for High-Throughput Prediction of Organic Pollutant Reactivity
inferred← citeshttps://doi.org/10.1021/acs.est.6c06820openalex-snapshot
Activity Landscape Roughness Anticipates Machine-Learning Reliability Across Environmental Chemistry Endpoints
inferred← citeshttps://doi.org/10.1021/acs.jcim.0c01164openalex-snapshot
Large-Scale Modeling of Multispecies Acute Toxicity End Points Using Consensus of Multitask Deep Learning Methods
inferred← citeshttps://doi.org/10.1021/acs.jcim.2c00699openalex-snapshot
Prediction Accuracy of Production ADMET Models as a Function of Version: Activity Cliffs Rule
inferred← citeshttps://doi.org/10.1021/acs.jcim.2c00903openalex-snapshot
Roughness of Molecular Property Landscapes and Its Impact on Modellability
inferred← citeshttps://doi.org/10.1021/acs.jcim.4c00056openalex-snapshot
In Silico Prediction of Oral Acute Rodent Toxicity Using Consensus Machine Learning
inferred← citeshttps://doi.org/10.1021/acs.jcim.4c00363openalex-snapshot
Boosting the Accuracy and Chemical Space Coverage of the Detection of Small Colloidal Aggregating Molecules Using the BAD Molecule Filter
inferred← citeshttps://doi.org/10.1021/acs.jcim.5b00539openalex-snapshot
Kernel Target Alignment Parameter: A New Modelability Measure for Regression Tasks
inferred← citeshttps://doi.org/10.1021/acs.jcim.5c00464openalex-snapshot
Upgrading Reliability in Molecular Property Prediction by Robust Quantification of Uncertainty from Machine Learning Models
inferred← citeshttps://doi.org/10.1021/acs.jcim.6b00129openalex-snapshot
Trust, but Verify II: A Practical Guide to Chemogenomics Data Curation
inferred← citeshttps://doi.org/10.1021/acs.jcim.6b00462openalex-snapshot
Chembench: A Publicly Accessible, Integrated Cheminformatics Portal
inferred← citeshttps://doi.org/10.1021/acs.jcim.8b00124openalex-snapshot
Multi-Descriptor Read Across (MuDRA): A Simple and Transparent Approach for Developing Accurate Quantitative Structure–Activity Relationship Models
inferred← citeshttps://doi.org/10.1021/acs.jcim.8b00150openalex-snapshot
The Catch-22 of Predicting hERG Blockade Using Publicly Accessible Bioactivity Data
inferred← citeshttps://doi.org/10.1021/acs.jcim.8b00188openalex-snapshot
Study of Data Set Modelability: Modelability, Rivality, and Weighted Modelability Indexes
inferred← citeshttps://doi.org/10.1021/acs.jcim.8b00313openalex-snapshot
Regression Modelability Index: A New Index for Prediction of the Modelability of Data Sets in the Development of QSAR Regression Models
inferred← citeshttps://doi.org/10.1021/acs.jcim.9b00295openalex-snapshot
QSAR-Co: An Open Source Software for Developing Robust Multitasking or Multitarget Classification-Based QSAR Models
inferred← citeshttps://doi.org/10.1021/acs.jcim.9b01067openalex-snapshot
Experimental Error, Kurtosis, Activity Cliffs, and Methodology: What Limits the Predictivity of Quantitative Structure–Activity Relationship Models?
inferred← citeshttps://doi.org/10.1021/acs.jmedchem.1c00020openalex-snapshot
Epigenetic Target Fishing with Accurate Machine Learning Models
inferred← citeshttps://doi.org/10.1021/acs.jmedchem.3c02446openalex-snapshot
Pharmacokinetics Profiler (PhaKinPro): Model Development, Validation, and Implementation as a Web Tool for Triaging Compounds with Undesired Pharmacokinetics Profiles
inferred← citeshttps://doi.org/10.1021/acs.jmedchem.8b00035openalex-snapshot
Computer-Aided Discovery and Characterization of Novel Ebola Virus Inhibitors
inferred← citeshttps://doi.org/10.1021/acs.molpharmaceut.4c00086openalex-snapshot
POxload: Machine Learning Estimates Drug Loadings of Polymeric Micelles
inferred← citeshttps://doi.org/10.1021/acs.molpharmaceut.4c00991openalex-snapshot
Establishing a Pharmacoinformatics Repository of Approved Medicines: A Database to Support Drug Product Development
inferred← citeshttps://doi.org/10.1021/acs.molpharmaceut.5c01065openalex-snapshot
Machine Learning Modeling for ABC Transporter Efflux and Inhibition: Data Curation, Model Development, and New Compound Interaction Predictions
inferred← citeshttps://doi.org/10.1021/acscatal.2c01741openalex-snapshot
Mechanistic Inference from Statistical Models at Different Data-Size Regimes
inferred← citeshttps://doi.org/10.1021/acsomega.4c02886openalex-snapshot
Predictions of Colloidal Molecular Aggregation Using AI/ML Models
inferred← citeshttps://doi.org/10.1021/acsomega.5c08980openalex-snapshot
Machine Learning and Molecular Modeling for Drug Repurposing Targeting Potential PI3Kα Inhibitors in Post-CoViD-19 Pulmonary Fibrosis
inferred← citeshttps://doi.org/10.1021/ci5001604openalex-snapshot
Best of Both Worlds: On the Complementarity of Ligand-Based and Structure-Based Virtual Screening
inferred← citeshttps://doi.org/10.1021/envhealth.4c00026openalex-snapshot
Predicting Chemical Immunotoxicity through Data-Driven QSAR Modeling of Aryl Hydrocarbon Receptor Agonism and Related Toxicity Mechanisms
inferred← citeshttps://doi.org/10.1021/jm4004285openalex-snapshot
QSAR Modeling: Where Have You Been? Where Are You Going To?
inferred← citeshttps://doi.org/10.1038/s41573-023-00832-0openalex-snapshot
Integrating QSAR modelling and deep learning in drug discovery: the emergence of deep QSAR
inferred← citeshttps://doi.org/10.1038/s41598-020-60747-3openalex-snapshot
High-Throughput Screening to Predict Chemical-Assay Interference
inferred← citeshttps://doi.org/10.1038/s41598-022-24889-wopenalex-snapshot
Cheminformatics analysis of chemicals that increase estrogen and progesterone synthesis for a breast cancer hazard assessment
inferred← citeshttps://doi.org/10.1038/s41598-025-22126-8openalex-snapshot
DeepEGFR a graph neural network for bioactivity classification of EGFR inhibitors
inferred← citeshttps://doi.org/10.1039/c5ra12339aopenalex-snapshot
Activity landscape sweeping: insights into the mechanism of inhibition and optimization of DNMT1 inhibitors
inferred← citeshttps://doi.org/10.1039/c5tx00294jopenalex-snapshot
In silico prediction of hERG potassium channel blockage by chemical category approaches
inferred← citeshttps://doi.org/10.1039/c6sc00722hopenalex-snapshot
Will it gel? Successful computational prediction of peptide gelators using physicochemical properties and molecular fingerprints
inferred← citeshttps://doi.org/10.1039/c7ra01388dopenalex-snapshot
PepBio: predicting the bioactivity of host defense peptides
inferred← citeshttps://doi.org/10.1039/c7ra12079fopenalex-snapshot
Privileged substructures for anti-sickling activity via cheminformatic analysis
inferred← citeshttps://doi.org/10.1039/c7sc04679kopenalex-snapshot
Predictive and mechanistic multivariate linear regression models for reaction development
inferred← citeshttps://doi.org/10.1039/d3dd00088eopenalex-snapshot
Evaluating the roughness of structure–property relationships using pretrained molecular representations
inferred← citeshttps://doi.org/10.1039/d3me00189jopenalex-snapshot
A physics-inspired approach to the understanding of molecular representations and models
inferred← citeshttps://doi.org/10.1039/d5dd00037hopenalex-snapshot
Machine learning-driven antiviral libraries targeting respiratory viruses
inferred← citeshttps://doi.org/10.1039/d5dd00140dopenalex-snapshot
Development of synthetic chloride transporters using high-throughput screening and machine learning
inferred← citeshttps://doi.org/10.1063/1.5098415openalex-snapshot
iCOX2: An open source and offline graphical-user-interface application to identify cyclooxygenase-2 inhibitors
inferred← citeshttps://doi.org/10.1063/5.0272663openalex-snapshot
Ranking over regression for Bayesian optimization and molecule selection
inferred← citeshttps://doi.org/10.1080/07391102.2023.2259511openalex-snapshot
Epigenetic target identification strategy based on multi-feature learning
inferred← citeshttps://doi.org/10.1080/07391102.2024.2319104openalex-snapshot
Mechanistic QSAR modeling derived virtual screening, drug repurposing, ADMET and in - vitro evaluation to identify anticancer lead as lysine-specific demethylase 5a inhibitor
inferred← citeshttps://doi.org/10.1080/1062936x.2017.1292407openalex-snapshot
QSAR analysis for 6-arylpyrazine-2-carboxamides as Trypanosoma brucei inhibitors
inferred← citeshttps://doi.org/10.1080/17425255.2017.1316449openalex-snapshot
Characterisation of data resources forin silicomodelling: benchmark datasets for ADME properties
inferred← citeshttps://doi.org/10.1080/17568919.2026.2619464openalex-snapshot
Interpretable machine learning models for QSAR-based prediction of anti- Salmonella typhi activity
inferred← citeshttps://doi.org/10.1088/2632-2153/acd434openalex-snapshot
End-to-end AI framework for interpretable prediction of molecular and crystal properties
inferred← citeshttps://doi.org/10.1093/nar/gkaa378openalex-snapshot
InterPred: a webtool to predict chemical autofluorescence and luminescence interference
inferred← citeshttps://doi.org/10.1093/toxsci/kfac078openalex-snapshot
PreS/MD: Predictor of Sensitization Hazard for Chemical Substances Released From Medical Devices
inferred← citeshttps://doi.org/10.1093/toxsci/kfu234openalex-snapshot
FutureTox II: In vitro Data and In Silico Models for Predictive Toxicology
inferred← citeshttps://doi.org/10.1093/toxsci/kfy020openalex-snapshot
Evaluating In Vitro-In Vivo Extrapolation of Toxicokinetics
inferred← citeshttps://doi.org/10.1111/cbdd.14119openalex-snapshot
In silico studies on recreational drugs: 3D quantitative structure activity relationship prediction of classified and de novo designer benzodiazepines
inferred← citeshttps://doi.org/10.1111/cbdd.14121openalex-snapshot
In silico prediction of boiling point, octanol–water partition coefficient, and retention time index of polycyclic aromatic hydrocarbons through machine learning
inferred← citeshttps://doi.org/10.1111/cbdd.14214openalex-snapshot
Prediction of bioactivities of microsomal prostaglandin E2 synthase‐1 inhibitors by machine learning algorithms
inferred← citeshttps://doi.org/10.11113/jt.v76.5813openalex-snapshot
THEORETICAL AND EXPERIMENTAL STUDIES OF CORROSION INHIBITION OF THIOHENE-2-ETHYLAMINE ON MILD STEEL IN ACID MEDIA
inferred← citeshttps://doi.org/10.1186/s13321-017-0256-5openalex-snapshot
An automated framework for QSAR model building
inferred← citeshttps://doi.org/10.1186/s13321-021-00519-xopenalex-snapshot
Benchmarks for interpretation of QSAR models
inferred← citeshttps://doi.org/10.1186/s13321-023-00708-wopenalex-snapshot
Exploring QSAR models for activity-cliff prediction
inferred← citeshttps://doi.org/10.1186/s13321-026-01156-yopenalex-snapshot
SPARFlow: a KNIME workflow for integrated structure–activity or structure–property relationship analysis
inferred← citeshttps://doi.org/10.1186/s13321-026-01217-2openalex-snapshot
Revisiting ADMET prediction reliability under real-world challenges in the foundation model era
inferred← citeshttps://doi.org/10.1371/journal.pone.0287179openalex-snapshot
Mpropred: A machine learning (ML) driven Web-App for bioactivity prediction of SARS-CoV-2 main protease (Mpro) antagonists
inferred← citeshttps://doi.org/10.1517/17460441.2014.909404openalex-snapshot
Advances in quantitative structure–activity relationship models of anti-Alzheimer’s agents
inferred← citeshttps://doi.org/10.1517/17460441.2015.1073257openalex-snapshot
Activity landscape of DNA methyltransferase inhibitors bridges chemoinformatics with epigenetic drug discovery
inferred← citeshttps://doi.org/10.1517/17460441.2016.1118046openalex-snapshot
QSAR studies in the discovery of novel type-II diabetic therapies
inferred← citeshttps://doi.org/10.17615/3dn1-bv08openalex-snapshot
Cheminformatics Analysis and Computational Modeling of Detergent-Sensitive Aggregation
inferred← citeshttps://doi.org/10.17615/3vw3-nr23openalex-snapshot
Analysis and QSAR Modeling of Human Intestinal Transporter Database
inferred← citeshttps://doi.org/10.17615/bs3n-4f22openalex-snapshot
PREDICTIVE CHEMINFORMATICS ANALYSIS OF DIVERSE CHEMOGENOMICS DATA SOURCES: APPLICATIONS TO DRUG DISCOVERY, ASSAY INTERFERENCE, AND TEXT MINING
inferred← citeshttps://doi.org/10.21203/rs.3.rs-10530515/v1openalex-snapshot
Carried but Conditionally Used: A Frozen Held-Out Audit of Whether Chirality-Aware Molecular Fingerprints Predict Measured Same-Assay Enantioselectivity
inferred← citeshttps://doi.org/10.21203/rs.3.rs-271027/v1openalex-snapshot
Benchmarks for interpretation of QSAR models
inferred← citeshttps://doi.org/10.21577/0100-4042.20240024openalex-snapshot
APRENDIZADO DE MÁQUINA APLICADO A QSAR
inferred← citeshttps://doi.org/10.26434/chemrxiv-2021-czl9popenalex-snapshot
Ensemble learning-based quantitative structure-activity relationship platform predicts binding behavior of RNA-targeted small molecules
inferred← citeshttps://doi.org/10.26434/chemrxiv-2023-rnc4lopenalex-snapshot
Novel Pharmacokinetics Profiler (PhaKinPro): Model Development, Validation, and Implementation as a Web-Tool for Triaging Compounds with Undesired PK Profiles
inferred← citeshttps://doi.org/10.26434/chemrxiv.13522313openalex-snapshot
Epigenetic Target Prediction with Accurate Machine Learning Models
inferred← citeshttps://doi.org/10.3103/s0027131421040088openalex-snapshot
Prediction of an Organic Compound’s Biotransformation Time: A Study Using Avermectins
inferred← citeshttps://doi.org/10.31219/osf.io/xg9jhopenalex-snapshot
Control of metabolite efflux in microbial cell factories: current advances and future prospects
inferred← citeshttps://doi.org/10.3329/dujps.v15i1.29186openalex-snapshot
2D QSAR Approach to Develop Newer Analogs as Melatonin Receptor Agonist
inferred← citeshttps://doi.org/10.3389/fddsv.2023.1237655openalex-snapshot
The importance of good practices and false hits for QSAR-driven virtual screening real application: a SARS-CoV-2 main protease (Mpro) case study
inferred← citeshttps://doi.org/10.3389/ftox.2026.1739746openalex-snapshot
Optimizing skin sensitization prediction across activity cliffs: a comparative analysis of K-nearest neighbours vs random Forest
inferred← citeshttps://doi.org/10.3390/biology11020209openalex-snapshot
High-Throughput Chemical Screening and Structure-Based Models to Predict hERG Inhibition
inferred← citeshttps://doi.org/10.3390/ijms23052796openalex-snapshot
Identification of Kukoamine A, Zeaxanthin, and Clexane as New Furin Inhibitors
inferred← citeshttps://doi.org/10.3390/ijms232314527openalex-snapshot
Pharmacophore Synergism in Diverse Scaffold Clinches in Aurora Kinase B
inferred← citeshttps://doi.org/10.3390/molecules24091698openalex-snapshot
Analysis and Comparison of Vector Space and Metric Space Representations in QSAR Modeling
inferred← citeshttps://doi.org/10.3390/molecules24101973openalex-snapshot
ACPred: A Computational Tool for the Prediction and Analysis of Anticancer Peptides
inferred← citeshttps://doi.org/10.3390/molecules26061617openalex-snapshot
Predictive Capability of QSAR Models Based on the CompTox Zebrafish Embryo Assays: An Imbalanced Classification Problem
inferred← citeshttps://doi.org/10.3390/molecules27041226openalex-snapshot
Assisting Multitargeted Ligand Affinity Prediction of Receptor Tyrosine Kinases Associated Nonsmall Cell Lung Cancer Treatment with Multitasking Principal Neighborhood Aggregation
inferred← citeshttps://doi.org/10.3390/ph14080720openalex-snapshot
The Psychonauts’ Benzodiazepines; Quantitative Structure-Activity Relationship (QSAR) Analysis and Docking Prediction of Their Biological Activity
inferred← citeshttps://doi.org/10.3390/ph15060745openalex-snapshot
Mechanistic Analysis of Chemically Diverse Bromodomain-4 Inhibitors Using Balanced QSAR Analysis and Supported by X-ray Resolved Crystal Structures
inferred← citeshttps://doi.org/10.3390/ph15070834openalex-snapshot
Perceiving the Concealed and Unreported Pharmacophoric Features of the 5-Hydroxytryptamine Receptor Using Balanced QSAR Analysis
inferred← citeshttps://doi.org/10.35882/jeeemi.v6i1.338openalex-snapshot
Regression Algorithms in Predicting the SARS-CoV-2 Replicase Polyprotein 1ab Inhibitor: A Comparative Study
inferred← citeshttps://doi.org/10.37285/ijpsn.2023.16.3.5openalex-snapshot
2D & 3D-QSAR Studies on a Series of Quinoline-Amino-piperidine Derivatives as Potent Mycobacterium DNA-Gyrase-B Inhibitors
inferred← citeshttps://doi.org/10.4155/fmc-2016-0070openalex-snapshot
Automatically Updating Predictive Modeling Workflows Support Decision-Making in Drug Design
inferred← citeshttps://doi.org/10.4155/fmc-2020-0156openalex-snapshot
Machine learning-based QSAR Models to Predict Sodium Ion Channel (Na v 1.5) Blockers
inferred← citeshttps://doi.org/10.4155/fmc.15.51openalex-snapshot
Activity and Property Landscape Modeling is at the Interface of Chemoinformatics and Medicinal Chemistry
inferred← citeshttps://doi.org/10.60084/hjas.v4i2.462openalex-snapshot
Activity Cliffs and Machine Learning Generalization in QSAR: Why Similar Molecules Remain Difficult to Predict
inferred← citeshttps://doi.org/10.6084/m9.figshare.14684973openalex-snapshot
Additional file 1 of Benchmarks for interpretation of QSAR models
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.