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A Model-Based Ensembling Approach for Developing QSARs
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What this work says
Outgoing claims: the papers this work cites, builds on, or argues with.
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Ensemble Methods in Machine Learning
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Information Retrieval
inferredcites →https://doi.org/10.1016/b978-1-55860-335-6.50034-9openalex-snapshot
Reducing Misclassification Costs
inferredcites →https://doi.org/10.1021/ci010073hopenalex-snapshot
QSAR and k-Nearest Neighbor Classification Analysis of Selective Cyclooxygenase-2 Inhibitors Using Topologically-Based Numerical Descriptors
inferredcites →https://doi.org/10.1021/ci034160gopenalex-snapshot
Random Forest: A Classification and Regression Tool for Compound Classification and QSAR Modeling
inferredcites →https://doi.org/10.1021/ci049847vopenalex-snapshot
PowerMV: A Software Environment for Molecular Viewing, Descriptor Generation, Data Analysis and Hit Evaluation
inferredcites →https://doi.org/10.1021/ci600332jopenalex-snapshot
Contemporary QSAR Classifiers Compared
inferredcites →https://doi.org/10.1021/ci9903049openalex-snapshot
Analysis of a Large Structure/Biological Activity Data Set Using Recursive Partitioning
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On the significance of clusters in the graphical display of structure-activity data
inferredcites →https://doi.org/10.1021/jm00171a037openalex-snapshot
Neural networks applied to pharmaceutical problems. III. Neural networks applied to quantitative structure-activity relationship (QSAR) analysis
inferredcites →https://doi.org/10.1021/jm0497141openalex-snapshot
A Comparison of Methods for Modeling Quantitative Structure−Activity Relationships
inferredcites →https://doi.org/10.1089/10665270260518317openalex-snapshot
Predicting CNS Permeability of Drug Molecules: Comparison of Neural Network and Support Vector Machine Algorithms
inferredcites →https://doi.org/10.4135/9781412973380.n22openalex-snapshot
An Introduction to Data Mining
inferredcites →https://doi.org/10.5281/zenodo.19712698openalex-snapshot
A Study of Cross-Validation and Bootstrap for Accuracy Estimation and Model Selection
What points at this work
Incoming claims: where this work appears in other papers’ reference lists and arguments.
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In silico Prediction of Aqueous Solubility: a Comparative Study of Local and Global Predictive Models
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Classification Models for Safe Drug Molecules
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Collective recognition strategy for estimating hepatoprotector activity of various chemical compounds in increasing liver repair potential
inferred← citeshttps://doi.org/10.1016/j.chemolab.2010.06.008openalex-snapshot
Automatic feature subset selection for decision tree-based ensemble methods in the prediction of bioactivity
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Robust multi-parameter classification-QSAR-based prioritization: Evaluating ranking stability under weight uncertainty for BACE1 inhibitor discovery
inferred← citeshttps://doi.org/10.1016/j.envint.2019.105060openalex-snapshot
Integrating in silico models and read-across methods for predicting toxicity of chemicals: A step-wise strategy
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Computational Analysis of Structure–Activity Relationships
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xMaP—An Interpretable Alignment-Free Four-Dimensional Quantitative Structure–Activity Relationship Technique Based on Molecular Surface Properties and Conformer Ensembles
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Advances and Challenges in Computational Target Prediction
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Quantitative Structure–Activity Relationship Machine Learning Models and their Applications for Identifying Viral 3CLpro- and RdRp-Targeting Compounds as Potential Therapeutics for COVID-19 and Related Viral Infections
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Classification and Virtual Screening of Androgen Receptor Antagonists
inferred← citeshttps://doi.org/10.1021/ci300146hopenalex-snapshot
GA(M)E-QSAR: A Novel, Fully Automatic Genetic-Algorithm-(Meta)-Ensembles Approach for Binary Classification in Ligand-Based Drug Design
inferred← citeshttps://doi.org/10.1021/ci300348uopenalex-snapshot
Coping with Unbalanced Class Data Sets in Oral Absorption Models
inferred← citeshttps://doi.org/10.1038/s41598-022-24196-4openalex-snapshot
Searching glycolate oxidase inhibitors based on QSAR, molecular docking, and molecular dynamic simulation approaches
inferred← citeshttps://doi.org/10.1039/c8ra01206gopenalex-snapshot
A novel adaptive ensemble classification framework for ADME prediction
inferred← citeshttps://doi.org/10.1080/07391102.2022.2091659openalex-snapshot
In-silico discovery of inhibitors against human papillomavirus E1 protein
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Computational Molecular Modeling of Pin1 Inhibition Activity of Quinazoline, Benzophenone, and Pyrimidine Derivatives
inferred← citeshttps://doi.org/10.1186/1471-2105-13-326openalex-snapshot
A computational pipeline for the development of multi-marker bio-signature panels and ensemble classifiers
inferred← citeshttps://doi.org/10.1186/s13321-015-0092-4openalex-snapshot
Visual analytics in cheminformatics: user-supervised descriptor selection for QSAR methods
inferred← citeshttps://doi.org/10.1371/journal.pone.0093323openalex-snapshot
A Structure-Based Model for Predicting Serum Albumin Binding
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Decision tree models for data mining in hit discovery
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Molecular Similarity and Xenobiotic Metabolism
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An Interpretable and Robust Multi-Parameter Prioritization Framework for BACE1 Inhibitors Integrating Meta-Ensemble QSAR, Protein Language Model–Guided Residue Weighting, and Sensitivity-Validated Ranking
inferred← citeshttps://doi.org/10.7763/ijmo.2018.v8.639openalex-snapshot
Optimizing a Deep Learning Model in Order to Have a Robust Neural Network Topology
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