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QSAR Modeling of Imbalanced High-Throughput Screening Data in PubChem
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Outgoing claims: the papers this work cites, builds on, or argues with.
inferredcites →https://doi.org/10.1002/minf.201000151openalex-snapshot
QSAR Modelling of Rat Acute Toxicity on the Basis of PASS Prediction
inferredcites →https://doi.org/10.1007/978-1-60327-101-1_8openalex-snapshot
Neural Networks in Building QSAR Models
inferredcites →https://doi.org/10.1007/s10822-012-9577-7openalex-snapshot
Scientific workflow systems: Pipeline Pilot and KNIME
inferredcites →https://doi.org/10.1007/s11172-009-0076-5openalex-snapshot
Fragmental descriptors in (Q)SAR: prediction of the assignment of organic compounds to pharmacological groups using the support vector machine approach
inferredcites →https://doi.org/10.1016/j.drudis.2010.10.003openalex-snapshot
PubChem as a public resource for drug discovery
inferredcites →https://doi.org/10.1016/j.ejmech.2011.07.008openalex-snapshot
Synthesis, antifungal activity and QSAR study of 2-arylhydroxynitroindoles
inferredcites →https://doi.org/10.1016/j.jmgm.2012.01.002openalex-snapshot
In silico prediction of toxic action mechanisms of phenols for imbalanced data with Random Forest learner
inferredcites →https://doi.org/10.1016/s1574-1400(08)00012-1openalex-snapshot
PubChem: Integrated Platform of Small Molecules and Biological Activities
inferredcites →https://doi.org/10.1016/s1574-1400(09)00513-1openalex-snapshot
Annual Reports in Computational Chemistry
inferredcites →https://doi.org/10.1021/ci00017a013openalex-snapshot
Computation and management of chemical properties in CACTVS: An extensible networked approach toward modularity and compatibility
inferredcites →https://doi.org/10.1021/ci200409xopenalex-snapshot
Machine Learning Methods for Property Prediction in Chemoinformatics:Quo Vadis?
inferredcites →https://doi.org/10.1021/ci200615hopenalex-snapshot
Comparison of Random Forest and Pipeline Pilot Naïve Bayes in Prospective QSAR Predictions
inferredcites →https://doi.org/10.1021/ci300348uopenalex-snapshot
Coping with Unbalanced Class Data Sets in Oral Absorption Models
inferredcites →https://doi.org/10.1021/ci300421nopenalex-snapshot
Discovery of Novel Antimalarial Compounds Enabled by QSAR-Based Virtual Screening
inferredcites →https://doi.org/10.1021/tx300247ropenalex-snapshot
Quantitative Prediction of Antitarget Interaction Profiles for Chemical Compounds
inferredcites →https://doi.org/10.1080/10629360701304253openalex-snapshot
A new approach to QSAR modelling of acute toxicity†
inferredcites →https://doi.org/10.1080/10629360701843649openalex-snapshot
Computer-aided prediction for medicinal chemistry via the Internet
inferredcites →https://doi.org/10.1080/10629360903438370openalex-snapshot
QNA-based ‘Star Track’ QSAR approach
inferredcites →https://doi.org/10.1093/bioinformatics/btp589openalex-snapshot
A novel method for mining highly imbalanced high-throughput screening data in PubChem
inferredcites →https://doi.org/10.1093/nar/gkr777openalex-snapshot
ChEMBL: a large-scale bioactivity database for drug discovery
inferredcites →https://doi.org/10.1145/1102351.1102399openalex-snapshot
A support vector method for multivariate performance measures
inferredcites →https://doi.org/10.1613/jair.953openalex-snapshot
SMOTE: Synthetic Minority Over-sampling Technique
inferredcites →https://doi.org/10.4155/fmc.12.152openalex-snapshot
Computational Tools And Resources For Metabolism-Related Property Predictions. 2. Application To Prediction Of Half-Life Time In Human Liver Microsomes
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A Novel Automated Framework for QSAR Modeling of Highly Imbalanced Leishmania High-Throughput Screening Data
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Machine Learning-Driven Data Valuation for Optimizing High-Throughput Screening Pipelines
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QSAR Modeling Using Large-Scale Databases: Case Study for HIV-1 Reverse Transcriptase Inhibitors
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PVLOO-Based Training Set Selection Improves the External Predictability of QSAR/QSPR Models
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QSAR Modeling of ToxCast Assays Relevant to the Molecular Initiating Events of AOPs Leading to Hepatic Steatosis
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Rational Use of Heterogeneous Data in Quantitative Structure–Activity Relationship (QSAR) Modeling of Cyclooxygenase/Lipoxygenase Inhibitors
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Novel Consensus Architecture To Improve Performance of Large-Scale Multitask Deep Learning QSAR Models
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Machine Learning Models Based on Molecular Fingerprints and an Extreme Gradient Boosting Method Lead to the Discovery of JAK2 Inhibitors
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Deep Learning-Based Imbalanced Data Classification for Drug Discovery
inferred← citeshttps://doi.org/10.1021/acs.jmedchem.5b02038openalex-snapshot
Discovery of New Anti-Schistosomal Hits by Integration of QSAR-Based Virtual Screening and High Content Screening
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Profiling Prediction of Kinase Inhibitors: Toward the Virtual Assay
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Interpretable Prediction of Ligand–Protein Binding without Protein Structural Information
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Interpretation of Compound Activity Predictions from Complex Machine Learning Models Using Local Approximations and Shapley Values
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Development of In Silico Models for Predicting Potential Time-Dependent Inhibitors of Cytochrome P450 3A4
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QSAR models of human data can enrich or replace LLNA testing for human skin sensitization
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SAR based on self consistent classifier
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One size does not fit all: revising traditional paradigms for QSAR-based virtual screenings.
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PregPred: an In-Silico Alternative to Animal Testing for Predicting Developmental Toxicity Potential
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Identifying Biological Pathway Interrupting Toxins Using Multi-Tree Ensembles
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Development of Prediction Models for Drug-Induced Cholestasis, Cirrhosis, Hepatitis, and Steatosis Based on Drug and Drug Metabolite Structures
inferred← citeshttps://doi.org/10.3389/frai.2019.00017openalex-snapshot
Descriptor Free QSAR Modeling Using Deep Learning With Long Short-Term Memory Neural Networks
inferred← citeshttps://doi.org/10.3390/ijms19010030openalex-snapshot
Descriptor Selection via Log-Sum Regularization for the Biological Activities of Chemical Structure
inferred← citeshttps://doi.org/10.3390/ijms23158498openalex-snapshot
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inferred← citeshttps://doi.org/10.3390/molecules26041111openalex-snapshot
Effect of Dataset Size and Train/Test Split Ratios in QSAR/QSPR Multiclass Classification
inferred← citeshttps://doi.org/10.3390/molecules27185875openalex-snapshot
Computational Prediction of Inhibitors and Inducers of the Major Isoforms of Cytochrome P450
inferred← citeshttps://doi.org/10.3390/molecules28237715openalex-snapshot
Quantitative Structure–Activity Relationship in the Series of 5-Ethyluridine, N2-Guanine, and 6-Oxopurine Derivatives with Pronounced Anti-Herpetic Activity
inferred← citeshttps://doi.org/10.3390/molecules29235540openalex-snapshot
QSAR Modeling and Biological Testing of Some 15-LOX Inhibitors in a Series of Homo- and Heterocyclic Compounds
inferred← citeshttps://doi.org/10.3390/ph18121906openalex-snapshot
Machine Learning-Based QSAR Screening of Colombian Medicinal Flora for Potential Antiviral Compounds Against Dengue Virus: An In Silico Drug Discovery Approach
inferred← citeshttps://doi.org/10.3390/toxics12110803openalex-snapshot
A Novel Machine Learning Model and a Web Portal for Predicting the Human Skin Sensitization Effects of Chemical Agents
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AI-enabled target discovery in traditional Chinese medicine: from computational prediction to experimental validation
inferred← citeshttps://doi.org/10.6084/m9.figshare.12096579openalex-snapshot
Additional file 1 of Predicting liver cytosol stability of small molecules
inferred← citeshttps://doi.org/10.6084/m9.figshare.12096585openalex-snapshot
Additional file 2 of Predicting liver cytosol stability of small molecules
inferred← citeshttps://doi.org/10.6084/m9.figshare.12096588openalex-snapshot
Additional file 3 of Predicting liver cytosol stability of small molecules
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