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In Silico Assessment of Chemical Biodegradability

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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/etc.5620110502openalex-snapshot
PREDICTIVE MODEL FOR AEROBIC BIODEGRADABILITY DEVELOPED FROM A FILE OF EVALUATED BIODEGRADATION DATA
inferredcites →https://doi.org/10.1002/etc.5620191013openalex-snapshot
Predicting ready biodegradability in the Japanese ministry of international trade and industry test
inferredcites →https://doi.org/10.1002/jcc.21707openalex-snapshot
PaDEL‐descriptor: An open source software to calculate molecular descriptors and fingerprints
inferredcites →https://doi.org/10.1002/qsar.200710117openalex-snapshot
Review of Estimation Models for Biodegradation
inferredcites →https://doi.org/10.1007/bf00994018openalex-snapshot
Support-Vector Networks
inferredcites →https://doi.org/10.1016/j.chemosphere.2009.01.069openalex-snapshot
Structure–biodegradability relationship of nonylphenol isomers during biological wastewater treatment process
inferredcites →https://doi.org/10.1016/j.chemosphere.2010.11.043openalex-snapshot
In silico prediction of Tetrahymena pyriformis toxicity for diverse industrial chemicals with substructure pattern recognition and machine learning methods
inferredcites →https://doi.org/10.1016/j.jmgm.2008.01.002openalex-snapshot
The importance of the domain of applicability in QSAR modeling
inferredcites →https://doi.org/10.1016/j.taap.2007.12.037openalex-snapshot
ACToR — Aggregated Computational Toxicology Resource
inferredcites →https://doi.org/10.1016/s0045-6535(00)00056-4openalex-snapshot
Prediction for biodegradability of chemicals by an empirical flowchart
inferredcites →https://doi.org/10.1016/s0045-6535(98)00543-8openalex-snapshot
Evaluation and application of models for the prediction of ready biodegradability in the MITI-I test
inferredcites →https://doi.org/10.1016/s0304-3894(01)00207-2openalex-snapshot
A review of structure-based biodegradation estimation methods
inferredcites →https://doi.org/10.1021/ci020017wopenalex-snapshot
The Maximum Common Substructure as a Molecular Depiction in a Supervised Classification Context: Experiments in Quantitative Structure/Biodegradability Relationships
inferredcites →https://doi.org/10.1021/ci034018fopenalex-snapshot
Microbial Pathway Prediction: A Functional Group Approach
inferredcites →https://doi.org/10.1021/ci034188sopenalex-snapshot
Induction of Decision Trees via Evolutionary Programming
inferredcites →https://doi.org/10.1021/ci100104jopenalex-snapshot
Estimation of ADME Properties with Substructure Pattern Recognition
inferredcites →https://doi.org/10.1021/ci100253ropenalex-snapshot
Applicability Domains for Classification Problems: Benchmarking of Distance to Models for Ames Mutagenicity Set
inferredcites →https://doi.org/10.1021/ci100392qopenalex-snapshot
A Simple Protocol for the Comparative Analysis of the Structure and Occurrence of Biochemical Pathways Across Superkingdoms
inferredcites →https://doi.org/10.1021/ci200028nopenalex-snapshot
Classification of Cytochrome P450 Inhibitors and Noninhibitors Using Combined Classifiers
inferredcites →https://doi.org/10.1021/ci200317sopenalex-snapshot
Insights into Molecular Basis of Cytochrome P450 Inhibitory Promiscuity of Compounds
inferredcites →https://doi.org/10.1021/ci7003253openalex-snapshot
Naïve Bayes Classification Using 2D Pharmacophore Feature Triplet Vectors
inferredcites →https://doi.org/10.1021/ci800151mopenalex-snapshot
Critical Assessment of QSAR Models of Environmental Toxicity against Tetrahymena pyriformis: Focusing on Applicability Domain and Overfitting by Variable Selection
inferredcites →https://doi.org/10.1021/cr020033sopenalex-snapshot
The Combinatorial Synthesis of Bicyclic Privileged Structures or Privileged Substructures
inferredcites →https://doi.org/10.1021/es061505dopenalex-snapshot
Biochemical Interpretation of Quantitative Structure−Activity Relationships (QSAR) for Biodegradation of N-Heterocycles: A Complementary Approach to Predict Biodegradability
inferredcites →https://doi.org/10.1021/es201196xopenalex-snapshot
Identifying New Persistent and Bioaccumulative Organics Among Chemicals in Commerce II: Pharmaceuticals
inferredcites →https://doi.org/10.1021/es902205ropenalex-snapshot
Evaluation of the OECD 314B Activated Sludge Die-Away Test for Assessing the Biodegradation of Pharmaceuticals
inferredcites →https://doi.org/10.1021/es903383aopenalex-snapshot
Identifying New Persistent and Bioaccumulative Organics Among Chemicals in Commerce
inferredcites →https://doi.org/10.1021/jm00120a002openalex-snapshot
Methods for drug discovery: development of potent, selective, orally effective cholecystokinin antagonists
inferredcites →https://doi.org/10.1021/jm060333sopenalex-snapshot
In Silico Prediction of Cytochrome P450 2D6 and 3A4 Inhibition Using Gaussian Kernel Weightedk-Nearest Neighbor and Extended Connectivity Fingerprints, Including Structural Fragment Analysis of Inhibitors versus Noninhibitors
inferredcites →https://doi.org/10.1021/tx900451ropenalex-snapshot
Modeling Liver-Related Adverse Effects of Drugs Using kNearest Neighbor Quantitative Structure−Activity Relationship Method
inferredcites →https://doi.org/10.1093/bioinformatics/16.5.412openalex-snapshot
Assessing the accuracy of prediction algorithms for classification: an overview
inferredcites →https://doi.org/10.1093/bioinformatics/btn479openalex-snapshot
Chemical substructures that enrich for biological activity
inferredcites →https://doi.org/10.1093/nar/gkp456openalex-snapshot
PubChem: a public information system for analyzing bioactivities of small molecules
inferredcites →https://doi.org/10.1109/tit.1967.1053964openalex-snapshot
Nearest neighbor pattern classification
inferredcites →https://doi.org/10.1289/ehp.1001925openalex-snapshot
Computational Toxicology: Realizing the Promise of the Toxicity Testing in the 21st Century
inferredcites →https://doi.org/10.1289/ehp.10573openalex-snapshot
Use of Cell Viability Assay Data Improves the Prediction Accuracy of Conventional Quantitative Structure–Activity Relationship Models of Animal Carcinogenicity
inferredcites →https://doi.org/10.1897/01-302openalex-snapshot
Recent developments in broadly applicable structure-biodegradability relationships
inferredcites →https://doi.org/10.1897/03-280openalex-snapshot
Using Biowin™, Bayes, and batteries to predict ready biodegradability
inferredcites →https://doi.org/10.1897/1551-5028(2000)019<2478:prbitj>2.3.co;2openalex-snapshot
PREDICTING READY BIODEGRADABILITY IN THE JAPANESE MINISTRY OF INTERNATIONAL TRADE AND INDUSTRY TEST
inferredcites →https://doi.org/10.2174/138161207782794257openalex-snapshot
Predictive QSAR Modeling Workflow, Model Applicability Domains, and Virtual Screening
inferredcites →https://doi.org/10.2307/2530946openalex-snapshot
Classification and Regression Trees.

What points at this work

Incoming claims: where this work appears in other papers’ reference lists and arguments.

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Rho Kinase Inhibition and Fp-Agonist Study of Rotenoids Present in Boerhavia Diffusa Root as Active Ingredient for Uveitic Glaucoma
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Biomass Derived and Biomass Inspired Polymers in Pharmaceutical Applications
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Open Access Databases and Datasets for Computer‐Aided Drug Design. A Short List Used in the Molecular Modelling Group of the SIB
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Eco‐Friendly Materials for a Zero E‐Waste Society: Challenges and Opportunities in Engineering Plastics
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In Silico Prediction of Compounds Binding to Human Plasma Proteins by QSAR Models
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Comparative study of biodegradability prediction of chemicals using decision trees, functional trees, and logistic regression
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mibPOPdb: An online database for microbial biodegradation of persistent organic pollutants
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In silico prediction of ocular toxicity of compounds using explainable machine learning and deep learning approaches
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Modeling the Biodegradability of Chemical Compounds Using the Online CHEmical Modeling Environment (OCHEM)
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In Silico Estimation of Chemical Carcinogenicity with Binary and Ternary Classification Methods
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In silico Prediction of Drug Induced Liver Toxicity Using Substructure Pattern Recognition Method
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In Silico Rho Kinase Inhibition and FP‐Agonist Potential Study of Rotenoids Present in Boerhavia diffusa Root for Curing Uveitic Glaucoma
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Toward Integrative Predictive Toxicology: Advanced Methods for Drug Toxicity and Safety Prediction
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Biodegradation Process: Basics, Factors Affecting, and Industrial Applications
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Biodegradation Process: Basics, Factors Affecting, and Industrial Applications
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Bridging the Gap Between Nanotoxicological Data and the Critical Structure–Activity Relationships
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Quantitative structure–activity relationship (QSAR) hazard assessment of the banned pesticides by the National Agency for Food and Drugs Administration and Control
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In-vitro antiviral activity and in-silico targeted study of quinoline-3-carboxylate derivatives against SARS-Cov-2 isolate
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Biodegradation tests of mercaptocarboxylic acids, their esters, related divalent sulfur compounds and mercaptans
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Big data and machine learning for materials science
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In silico bioremediation strategies for removal of environmental pollutants released from paper mills using bacterial ligninolytic enzymes
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Recent advances in in silico approaches for removal of environmental pollutants
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admetSAR—A valuable tool for assisting safety evaluation
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Estimation of elimination half-lives of organic chemicals in humans using gradient boosting machine
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Machine learning models for predicting PAHs bioavailability in compost amended soils
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A new in silico classification model for ready biodegradability, based on molecular fragments
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In silico prediction of chemical toxicity on avian species using chemical category approaches
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Development of models predicting biodegradation rate rating with multiple linear regression and support vector machine algorithms
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Discriminant models on mitochondrial toxicity improved by consensus modeling and resolving imbalance in training
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In silico analytical toolset for predictive degradation and toxicity of hazardous pollutants in water sources
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Structural tailoring of etoricoxib: A spectrochemical, medicinal and pharmacological study
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Application of ensemble learning for predicting GABAA receptor agonists
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A comparative assessment of predictive methods for ready biodegradation using REACH experimental data
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DenovoProfiling: A webserver for de novo generated molecule library profiling
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Data-driven toxicity prediction in drug discovery: Current status and future directions
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Computational models to predict endocrine-disrupting chemical binding with androgen or oestrogen receptors
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Prioritization of in silico models and molecular descriptors for the assessment of ready biodegradability
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Integrated in silico strategy for PBT assessment and prioritization under REACH
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Spectrochemical, biological, and toxicological studies of DDT, DDD, and DDE: An in-silico approach
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Targeting autophagy, oxidative stress, and ER stress for neurodegenerative disease treatment
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Molecular polarizability as the universal driver of HPAH fate: Evidence from DFT-validated machine learning
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In silico anticancer activity of isoxazolidine and isoxazolines derivatives: DFT study, ADMET prediction, and molecular docking
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Biodegradable electronic materials and devices
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Linear and nonlinear relationships between biodegradation potential and molecular descriptors/fragments for organic pollutants and a theoretical interpretation
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Disentanglement of the chemical, physical, and biological processes aids the development of quantitative structure-biodegradation relationships for aerobic wastewater treatment
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Improving predictions and understanding of primary and ultimate biodegradation rates with machine learning models
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Predicting the biodegradability of active pharmaceutical ingredients using freely available in silico models: new application area or impossible?
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Towards sustainable bioplasticizers from biomass to polymers applications: A review
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New insights into toxicity of microcystins produced by cyanobacteria using in silico ADMET prediction
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Prediction of hERG potassium channel blockage using ensemble learning methods and molecular fingerprints
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Development of predictive QSAR models for the substrates/inhibitors of OATP1B1 by deep neural networks
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Methods for assessing biochemical oxygen demand (BOD): A review
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LC-HRMS Known- and Unknown-Feature Prioritization Based on Machine-Learning-Predicted Ready Biodegradability
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In Silico Prediction of CYP2C8 Inhibition with Machine-Learning Methods
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Prediction and Structure–Activity Relationship Analysis on Ready Biodegradability of Chemical Using Machine Learning Method
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Prediction of Farnesoid X Receptor Disruptors with Machine Learning Methods
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Classification and Regression Machine Learning Models for Predicting Aerobic Ready and Inherent Biodegradation of Organic Chemicals in Water
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Variability of Biodegradation Rates of Commercial Chemicals in Rivers in Different Regions of Europe
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From Freshwater to Marine Environments: Spatial Variation in Chemical Biodegradation Rates Applying a Modified OECD 309-Type Experiment
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Insights into the Molecular Basis of the Acute Contact Toxicity of Diverse Organic Chemicals in the Honey Bee
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In Silico Prediction of Endocrine Disrupting Chemicals Using Single-Label and Multilabel Models
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Deep Learning-Based Prediction of Drug-Induced Cardiotoxicity
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pkCSM: Predicting Small-Molecule Pharmacokinetic and Toxicity Properties Using Graph-Based Signatures
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In Silico ADMET: From Current Practices to Novel Profilers
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Investigating Biodegradation of 1,4-Dioxane by Groundwater and Soil Microbiomes: Insights into Microbial Ecology and Process Prediction
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Multitask CapsNet: An Imbalanced Data Deep Learning Method for Predicting Toxicants
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A Comparative Study of the Performance for Predicting Biodegradability Classification: The Quantitative Structure–Activity Relationship Model vs the Graph Convolutional Network
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Biodegradation and Quantitative Structure-Activity Relationship (QSAR)
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admetSAR: A Comprehensive Source and Free Tool for Assessment of Chemical ADMET Properties
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In silico Prediction of Chemical Ames Mutagenicity
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Prediction of Polypharmacological Profiles of Drugs by the Integration of Chemical, Side Effect, and Therapeutic Space
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Quantitative Structure–Activity Relationship Models for Ready Biodegradability of Chemicals
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Discovering New Agents Active against Methicillin-Resistant Staphylococcus aureus with Ligand-Based Approaches
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Prediction of Chemical Biodegradability Using Support Vector Classifier Optimized with Differential Evolution
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IMPPAT: A curated database of Indian Medicinal Plants, Phytochemistry And Therapeutics
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Computational study of the mechanism and selectivity of [3 + 2] cycloaddition reactions between nitrone and carbodiimide leading to the formation of anticancer 1,2,4-oxadiazolidine compounds from a MEDT perspective
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Control of Disinfection Byproduct (DBP) Formation by Advanced Oxidation Processes (AOPs)
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Prediction of chemical–protein interactions: multitarget-QSAR versus computational chemogenomic methods
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Prediction of human genes and diseases targeted by xenobiotics using predictive toxicogenomic-derived models (PTDMs)
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Predicting selective liver X receptor β agonists using multiple machine learning methods
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In silico prediction of hERG potassium channel blockage by chemical category approaches
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In silico prediction of serious eye irritation or corrosion potential of chemicals
inferred← citeshttps://doi.org/10.1039/c8em00220gopenalex-snapshot
In silico estimation of chemical aquatic toxicity on crustaceans using chemical category methods
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In silico prediction of chemical aquatic toxicity for marine crustaceans via machine learning
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Critical insights into data curation and label noise for accurate prediction of aerobic biodegradability of organic chemicals
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Hybrid intelligence for environmental pollution: biodegradability assessment of organic compounds through multimodal integration of graph attention networks and QSAR models
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Computational QSAR model combined molecular descriptors and fingerprints to predict HDAC1 inhibitors
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Study on building machine learning model to predict biodegradable-ready materials
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Qualitative consensus of QSAR ready biodegradability predictions
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Prediction of chemical biodegradability using computational methods
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Validation and extension of a similarity-based approach for prediction of acute aquatic toxicity towards Daphnia magna
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Modelling of ready biodegradability based on combined public and industrial data sources
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An improved opposition-based crow search algorithm for biodegradable material classification
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Biodegradation of Emerging Organic Micropollutants in Nonconventional Biological Wastewater Treatment: A Critical Review
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SDTNBI: an integrated network and chemoinformatics tool for systematic prediction of drug–target interactions and drug repositioning
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Impact of Oversampling on the Classification of Readily Biodegradable Materials
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In silico prediction of chemical mechanism of action via an improved network‐based inference method
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Benign by design: A paradigm shift in cosmetic ingredient development
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Classification of the fragrant styles and evaluation of the aromatic quality of flue-cured tobacco leaves by machine-learning methods
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Statistical methods for in silico tools used for risk assessment and toxicology
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Evaluation of phenylethylamine type entactogens and their metabolites relevant to ecotoxicology – a QSAR study
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Computational Prediction of Environmental and Health Impacts by Persistent Organic Pollutants
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In Silico Prediction of the Biodegradability of Chlorinated Com-pounds: Application of Quantitative Structure-Biodegradability Relationship Approach
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Conformer-based Multiple-Instance Learning for Predicting Biodegradability Classification
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Conformer-based Multiple-Instance Learning for Predicting Biodegradability Classification
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In Silico Prediction of Chemical Toxicity for Drug Design Using Machine Learning Methods and Structural Alerts
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Classification of Biodegradable Substances Using Balanced Random Trees and Boosted C5.0 Decision Trees
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Drug-Induced Immune Thrombocytopenia Toxicity Prediction Based on Machine Learning
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Avaliação da biodegradabilidade e da liberação de substâncias bioativas incorporadas em filmes de amido
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