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Predicting the Predictability: A Unified Approach to the Applicability Domain Problem of QSAR Models
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What this work says
Outgoing claims: the papers this work cites, builds on, or argues with.
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Pattern Classification and Scene Analysis.
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Incoming claims: where this work appears in other papers’ reference lists and arguments.
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Computational toxicology, friend or foe?
inferred← citeshttps://doi.org/10.1039/c7em00519aopenalex-snapshot
QSAR modeling of cumulative environmental end-points for the prioritization of hazardous chemicals
inferred← citeshttps://doi.org/10.1039/c7em00601bopenalex-snapshot
Estimating system parameters for solvent–water and plant cuticle–water using quantum chemically estimated Abraham solute parameters
inferred← citeshttps://doi.org/10.1039/d2va00182aopenalex-snapshot
Machine learning based models for high-throughput classification of human pregnane X receptor activators
inferred← citeshttps://doi.org/10.1080/1062936x.2016.1250229openalex-snapshot
Applicability domain: towards a more formal definition
inferred← citeshttps://doi.org/10.1080/10937404.2012.632360openalex-snapshot
Reconstructing Human Exposures Using Biomarkers and other “Clues”
inferred← citeshttps://doi.org/10.1080/1536383x.2011.629751openalex-snapshot
Alignment Independent 3D-QSAR Modeling of Fullerene (C60) Solubility in Different Organic Solvents
inferred← citeshttps://doi.org/10.1088/2632-2153/ad4231openalex-snapshot
Analysis of machine learning prediction reliability based on sampling distance evaluation with feature decorrelation
inferred← citeshttps://doi.org/10.1109/srse70977.2026.11694702openalex-snapshot
Site-Aware Applicability-Domain-Guided Selective Prediction for Atmospheric Corrosion Under Environmental Domain Shift
inferred← citeshttps://doi.org/10.1145/3341105.3373897openalex-snapshot
Mining environmental chemicals with boosted trees
inferred← citeshttps://doi.org/10.1186/1752-153x-6-s2-s4openalex-snapshot
A quantitative structure- property relationship of gas chromatographic/mass spectrometric retention data of 85 volatile organic compounds as air pollutant materials by multivariate methods
inferred← citeshttps://doi.org/10.1186/1758-2946-2-2openalex-snapshot
Estimation of the applicability domain of kernel-based machine learning models for virtual screening
inferred← citeshttps://doi.org/10.1186/1758-2946-2-s1-o7openalex-snapshot
Quantifying model errors using similarity to training data
inferred← citeshttps://doi.org/10.1186/s13321-014-0049-zopenalex-snapshot
Prediction of the potency of mammalian cyclooxygenase inhibitors with ensemble proteochemometric modeling
inferred← citeshttps://doi.org/10.1186/s13321-016-0182-yopenalex-snapshot
A novel applicability domain technique for mapping predictive reliability across the chemical space of a QSAR: reliability-density neighbourhood
inferred← citeshttps://doi.org/10.1186/s13321-018-0263-1openalex-snapshot
OPERA models for predicting physicochemical properties and environmental fate endpoints
inferred← citeshttps://doi.org/10.1186/s13321-021-00511-5openalex-snapshot
Assessing the calibration in toxicological in vitro models with conformal prediction
inferred← citeshttps://doi.org/10.1186/s13321-024-00899-wopenalex-snapshot
Evaluating the generalizability of graph neural networks for predicting collision cross section
inferred← citeshttps://doi.org/10.1201/b15631-2openalex-snapshot
Chemogenomics Approaches for the Quantitative Comparison of Biological Targets
inferred← citeshttps://doi.org/10.1246/bcsj.20150054openalex-snapshot
Strategy of Structure Generation within Applicability Domains with One-Class Support Vector Machine
inferred← citeshttps://doi.org/10.1289/ehp.1409450openalex-snapshot
A Workflow to Investigate Exposure and Pharmacokinetic Influences on High-Throughput in Vitro Chemical Screening Based on Adverse Outcome Pathways
inferred← citeshttps://doi.org/10.1371/journal.pone.0027518openalex-snapshot
Which Compound to Select in Lead Optimization? Prospectively Validated Proteochemometric Models Guide Preclinical Development
inferred← citeshttps://doi.org/10.1371/journal.pone.0039076openalex-snapshot
A Two-Step Target Binding and Selectivity Support Vector Machines Approach for Virtual Screening of Dopamine Receptor Subtype-Selective Ligands
inferred← citeshttps://doi.org/10.1371/journal.pone.0048723openalex-snapshot
No Longer Confidential: Estimating the Confidence of Individual Regression Predictions
inferred← citeshttps://doi.org/10.1371/journal.pone.0203819openalex-snapshot
Role of simple descriptors and applicability domain in predicting change in protein thermostability
inferred← citeshttps://doi.org/10.1371/journal.pone.0320789openalex-snapshot
2D-QSAR-guided design of potent carbamate-based inhibitors of acetylcholinesterase
inferred← citeshttps://doi.org/10.1517/17425255.2010.495118openalex-snapshot
The computational prediction of genotoxicity
inferred← citeshttps://doi.org/10.1517/17425255.2012.724059openalex-snapshot
Latest advances in computational genotoxicity prediction
inferred← citeshttps://doi.org/10.21203/rs.3.rs-1782095/v1openalex-snapshot
Machine Learning Models and New Computational Tool for the Discovery of Insect Repellents that Interfere with Olfaction
inferred← citeshttps://doi.org/10.21203/rs.3.rs-4535559/v1openalex-snapshot
Machine Learning Regions of Reliability based on Sampling Distance Evaluation with Feature Decorrelation for Tabular Time Datasets
inferred← citeshttps://doi.org/10.2174/156802611796391230openalex-snapshot
Chemogenomics Approaches for Receptor Deorphanization and Extensions of the Chemogenomics Concept to Phenotypic Space
inferred← citeshttps://doi.org/10.2174/1568026619666191105111817openalex-snapshot
Whether the Validation of the Predictive Potential of Toxicity Models is a Solved Task?
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/10.3233/ica-180581openalex-snapshot
An ensemble-based method for the selection of instances in the multi-target regression problem
inferred← citeshttps://doi.org/10.3390/challe5020450openalex-snapshot
An Evolutionary Optimizer of libsvm Models
inferred← citeshttps://doi.org/10.3390/ijms21217853openalex-snapshot
A Toxicity Prediction Tool for Potential Agonist/Antagonist Activities in Molecular Initiating Events Based on Chemical Structures
inferred← citeshttps://doi.org/10.3390/ijms27177562openalex-snapshot
FLiP-Z by Zimeck: A Python-Based Machine-Learning Tool for Predicting Fungicide-Likeness of Organic Molecules
inferred← citeshttps://doi.org/10.3390/molecules171214937openalex-snapshot
QSPR Models for Predicting Log Pliver Values for Volatile Organic Compounds Combining Statistical Methods and Domain Knowledge
inferred← citeshttps://doi.org/10.3390/molecules21070853openalex-snapshot
In Silico Mining for Antimalarial Structure-Activity Knowledge and Discovery of Novel Antimalarial Curcuminoids
inferred← citeshttps://doi.org/10.3390/molecules23112756openalex-snapshot
Study of the Applicability Domain of the QSAR Classification Models by Means of the Rivality and Modelability Indexes
inferred← citeshttps://doi.org/10.3390/molecules26133950openalex-snapshot
DMSO Solubility Assessment for Fragment-Based Screening
inferred← citeshttps://doi.org/10.3390/molecules27175400openalex-snapshot
In Vitro Evaluation of In Silico Screening Approaches in Search for Selective ACE2 Binding Chemical Probes
inferred← citeshttps://doi.org/10.3390/molecules28010208openalex-snapshot
In Silico Identification of Anti-SARS-CoV-2 Medicinal Plants Using Cheminformatics and Machine Learning
inferred← citeshttps://doi.org/10.3390/molecules30122653openalex-snapshot
Development and Application of a Senolytic Predictor for Discovery of Novel Senolytic Compounds and Herbs
inferred← citeshttps://doi.org/10.3390/ph19060912openalex-snapshot
Machine Learning-Driven QSAR Modeling of FXIa Inhibitors for Virtual Screening and Rational Drug Design
inferred← citeshttps://doi.org/10.35537/10915/136180openalex-snapshot
Desarrollo de filtros in silico orientados a optimizar el desarrollo de nuevos fármacos destinados al sistema nervioso central
inferred← citeshttps://doi.org/10.4018/978-1-4666-8136-1.ch013openalex-snapshot
QSAR-Based Studies of Nanomaterials in the Environment
inferred← citeshttps://doi.org/10.4018/978-1-5225-1762-7.ch051openalex-snapshot
QSAR-Based Studies of Nanomaterials in the Environment
inferred← citeshttps://doi.org/10.4018/978-1-5225-1798-6.ch061openalex-snapshot
QSAR-Based Studies of Nanomaterials in the Environment
inferred← citeshttps://doi.org/10.6084/m9.figshare.14516380openalex-snapshot
Additional file 1 of Assessing the calibration in toxicological in vitro models with conformal prediction
inferred← citeshttps://doi.org/10.6084/m9.figshare.26944167openalex-snapshot
Additional file 1 of Evaluating the generalizability of graph neural networks for predicting collision cross section
inferred← citeshttps://doi.org/10.70675/00fff70azab21z46edz8364z60031c95c00fopenalex-snapshot
Applications of proteochemometrics (PCM) : from species extrapolation to cell-line sensitivity modelling
inferred← citeshttps://doi.org/10.70675/5f1dee56z0ae7z4702zbd92z03596274e8f9openalex-snapshot
Computer-aided drug design of broad-spectrum antiviral compounds
inferred← citeshttps://doi.org/10.70675/bc3c6c45z38f7z43b9zb1b6z82b1e1107978openalex-snapshot
Analysis of the chemical space of antimalarial compounds by generative topographie mapping
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