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Partial least square and k-nearest neighbor algorithms for improved 3D quantitative spectral data–activity relationship consensus modeling of acute toxicity

https://doi.org/10.1002/etc.2534
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Outgoing claims: the papers this work cites, builds on, or argues with.

inferredcites →https://doi.org/10.1002/etc.5620181216openalex-snapshot
Toxicity of aryl- and benzylhalides to Daphnia magna and classification of their mode of action based on quantitative structure–activity relationship
inferredcites →https://doi.org/10.1002/jat.1402openalex-snapshot
Acute toxicity of parabens and their chlorinated by‐products with Daphnia magna and Vibrio fischeri bioassays
inferredcites →https://doi.org/10.1002/qsar.200390016openalex-snapshot
Mechanisms of action for general and polar narcosis: A difference in dimension
inferredcites →https://doi.org/10.1006/eesa.2000.1916openalex-snapshot
Acute Toxicity Test with Daphnia magna: An Alternative to Mammals in the Prescreening of Chemical Toxicity?
inferredcites →https://doi.org/10.1007/bf00008174openalex-snapshot
The deceleration of the heart frequency in the waterfleaDaphnia magna by adrenoceptor agonists and antagonists
inferredcites →https://doi.org/10.1007/bf00020773openalex-snapshot
Daphnia magna as a test animal in acute and chronic toxicity tests
inferredcites →https://doi.org/10.1007/s001280000137openalex-snapshot
Quantitative StructureToxicity Relationships for Derivates of Benzanilides to Daphnia magna
inferredcites →https://doi.org/10.1016/0045-6535(95)00129-vopenalex-snapshot
Acute toxicity of alkyl (1-phenylsulfonyl)cycloalsane-carboxylates to Daphnia magna and quantitative structure—Activity relationships
inferredcites →https://doi.org/10.1016/0048-9697(91)90198-nopenalex-snapshot
QSAR studies of comparative toxicity in aquatic organisms
inferredcites →https://doi.org/10.1016/j.bmc.2005.11.060openalex-snapshot
QSAR models for Daphnia toxicity of pesticides based on combinations of topological parameters of molecular structures
inferredcites →https://doi.org/10.1016/j.chemosphere.2004.08.003openalex-snapshot
Ranking of aquatic toxicity of esters modelled by QSAR
inferredcites →https://doi.org/10.1016/j.chemosphere.2004.11.003openalex-snapshot
Acute toxicity of benzoic acids to the crustacean Daphnia magna
inferredcites →https://doi.org/10.1016/j.chemosphere.2005.10.001openalex-snapshot
The aquatic toxicity of anionic surfactants to Daphnia magna—A comparative QSAR study of linear alkylbenzene sulphonates and ester sulphonates
inferredcites →https://doi.org/10.1016/j.chemosphere.2010.06.059openalex-snapshot
Aquatic multi-species acute toxicity of (chlorinated) anilines: Experimental versus predicted data
inferredcites →https://doi.org/10.1016/j.ecoenv.2005.08.009openalex-snapshot
Ecotoxicity quantitative structure–activity relationships for alcohol ethoxylate mixtures based on substance-specific toxicity predictions
inferredcites →https://doi.org/10.1016/j.jhazmat.2009.12.038openalex-snapshot
QSAR modeling of toxicity of diverse organic chemicals to Daphnia magna using 2D and 3D descriptors
inferredcites →https://doi.org/10.1016/j.ygeno.2010.11.008openalex-snapshot
Phthalates: Toxicogenomics and inferred human diseases
inferredcites →https://doi.org/10.1016/s0045-6535(00)00301-5openalex-snapshot
Prediction of the Daphnia acute toxicity from heterogeneous data
inferredcites →https://doi.org/10.1016/s0045-6535(02)00608-2openalex-snapshot
Acute toxicity and quantitative structure–activity relationships of α-branched phenylsulfonyl acetates to Daphnia magna
inferredcites →https://doi.org/10.1016/s0045-6535(98)00024-1openalex-snapshot
Quantitative structure-toxicity relationships for benzaldehydes to Daphnia magna
inferredcites →https://doi.org/10.1016/s0269-7491(01)00119-1openalex-snapshot
A fragment constant QSAR model for evaluating the EC50 values of organic chemicals to Daphnia Magna☆☆Funding was provided by The National Scientific Foundation of China [49971070, 40024101, 40031010].
inferredcites →https://doi.org/10.1016/s1382-6689(02)00004-2openalex-snapshot
Interspecies sensitivity in the aquatic toxicity of aromatic amines
inferredcites →https://doi.org/10.1016/s1532-0456(03)00172-8openalex-snapshot
The heart of Daphnia magna: effects of four cardioactive drugs
inferredcites →https://doi.org/10.1021/ci3001698openalex-snapshot
13C NMR–Distance Matrix Descriptors: Optimal Abstract 3D Space Granularity for Predicting Estrogen Binding
inferredcites →https://doi.org/10.1021/es00117a007openalex-snapshot
Interspecies correlations of acute aquatic median lethal concentration for four standard testing species
inferredcites →https://doi.org/10.1021/es015844copenalex-snapshot
Baseline Toxicity (Narcosis) of Organic Chemicals Determined by In Vitro Membrane Potential Measurements in Energy-Transducing Membranes
inferredcites →https://doi.org/10.1021/tx0497954openalex-snapshot
Structural AlertsA New Classification Model to Discriminate Excess Toxicity from Narcotic Effect Levels of Organic Compounds in the Acute Daphnid Assay
inferredcites →https://doi.org/10.1080/10629360412331297416openalex-snapshot
Qsar investigation of a large data set for fish, algae and Daphnia toxicity
inferredcites →https://doi.org/10.1080/1062936x.2011.623317openalex-snapshot
Quantitative structure–activity relationship analysis of acute toxicity of diverse chemicals to Daphnia magna with whole molecule descriptors
inferredcites →https://doi.org/10.1080/15287390903091863openalex-snapshot
Quantitative Structure–Activity Relationship (QSAR) Modeling of EC 50 of Aquatic Toxicities for Daphnia magna
inferredcites →https://doi.org/10.1186/1758-2946-5-47openalex-snapshot
Complementary PLS and KNN algorithms for improved 3D-QSDAR consensus modeling of AhR binding
inferredcites →https://doi.org/10.1289/ehp.0800404openalex-snapshot
Toward a New U.S. Chemicals Policy: Rebuilding the Foundation to Advance New Science, Green Chemistry, and Environmental Health
inferredcites →https://doi.org/10.1897/02-579openalex-snapshot
Interspecies quantitative structure-activity relationship model for aldehydes: Aquatic toxicity
inferredcites →https://doi.org/10.1897/03-312openalex-snapshot
Quantitative structure-activity relationship modeling of acute toxicity of quaternary alkylammonium sulfobetaines to Daphnia magna
inferredcites →https://doi.org/10.2298/jsc091219103sopenalex-snapshot
Toxicity of five anilines to crustaceans, protozoa and bacteria
inferredcites →https://doi.org/10.3390/s8085153openalex-snapshot
Biotests and Biosensors for Ecotoxicology of Metal Oxide Nanoparticles: A Minireview
inferredcites →https://doi.org/10.7551/mitpress/4475.001.0001openalex-snapshot
Materials Matter

What points at this work

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

inferred← citeshttps://doi.org/10.1002/9781119681397.ch15openalex-snapshot
Chemometric Modeling of Daphnia Toxicity
inferred← citeshttps://doi.org/10.1002/etc.5826openalex-snapshot
In Silico Acute Aquatic Hazard Assessment and Prioritization Using a Grouped Target Site Model: A Case Study of Organic Substances Reported in Permian Basin Hydraulic Fracturing Operations
inferred← citeshttps://doi.org/10.1007/978-1-0716-0150-1_25openalex-snapshot
QSAR Approaches and Ecotoxicological Risk Assessment
inferred← citeshttps://doi.org/10.1007/978-1-0716-0150-1_8openalex-snapshot
On the Relevance of Feature Selection Algorithms While Developing Non-linear QSARs
inferred← citeshttps://doi.org/10.1007/s10822-016-9909-0openalex-snapshot
Alignment-independent technique for 3D QSAR analysis
inferred← citeshttps://doi.org/10.1016/b978-0-443-36474-7.00006-5openalex-snapshot
Application of artificial intelligence/machine learning in modeling chemical toxicity and ecotoxicity
inferred← citeshttps://doi.org/10.1016/j.bmc.2014.08.021openalex-snapshot
Computational identification of a phospholipidosis toxicophore using 13C and 15N NMR-distance based fingerprints
inferred← citeshttps://doi.org/10.1016/j.chemolab.2015.06.016openalex-snapshot
Chemometrics tools in QSAR/QSPR studies: A historical perspective
inferred← citeshttps://doi.org/10.1016/j.chemosphere.2015.10.054openalex-snapshot
Predicting persistence in the sediment compartment with a new automatic software based on the k-Nearest Neighbor (k-NN) algorithm
inferred← citeshttps://doi.org/10.1016/j.jmgm.2017.01.012openalex-snapshot
3D-SDAR modeling of hERG potassium channel affinity: A case study in model design and toxicophore identification
inferred← citeshttps://doi.org/10.1021/acs.jcim.1c01079openalex-snapshot
Prior Knowledge for Predictive Modeling: The Case of Acute Aquatic Toxicity
inferred← citeshttps://doi.org/10.1080/1062936x.2014.977818openalex-snapshot
Validation and extension of a similarity-based approach for prediction of acute aquatic toxicity towards Daphnia magna
inferred← citeshttps://doi.org/10.1080/15376516.2022.2053918openalex-snapshot
The searching for agents for Alzheimer’s disease treatment via the system of self-consistent models
inferred← citeshttps://doi.org/10.1109/icscna58489.2023.10370699openalex-snapshot
Comparative Analysis of Classification Algorithms Using Bot_IoT Dataset
inferred← citeshttps://doi.org/10.1109/pst.2016.7906975openalex-snapshot
Comparative performance analysis of classification algorithms for intrusion detection system
inferred← citeshttps://doi.org/10.14573/altex.1405091openalex-snapshot
A k-NN algorithm for predicting oral sub-chronic toxicity in the rat
inferred← citeshttps://doi.org/10.14573/altex.1405091sopenalex-snapshot
A k-NN algorithm for predicting oral sub-chronic toxicity in the rat - Supplementary Data
inferred← citeshttps://doi.org/10.54565/jphcfum.1832379openalex-snapshot
Computational Descriptor Profiling and QSAR-Based Toxicity Assessment of a Nitro-Amino Substituted Uracil Derivative
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