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Multivariate quantitative structure-activity relationships (QSAR): conditions for their applicability

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inferred← citeshttps://doi.org/10.1002/1099-0526(200007/08)5:6<26::aid-cplx6>3.0.co;2-gopenalex-snapshot
Can agent-based models assist decisions on large-scale practical problems? A philosophical analysis
inferred← citeshttps://doi.org/10.1002/1099-128x(200009/12)14:5/6<599::aid-cem619>3.0.co;2-8openalex-snapshot
On the selection of the training set in environmental QSAR analysis when compounds are clustered
inferred← citeshttps://doi.org/10.1002/9783527613106.biblioopenalex-snapshot
Bibliography
inferred← citeshttps://doi.org/10.1002/9783527615452.ch1openalex-snapshot
Introduction
inferred← citeshttps://doi.org/10.1002/9783527615452.ch3openalex-snapshot
Experimental Design in Synthesis Planning and Structure‐Property Correlations
inferred← citeshttps://doi.org/10.1002/9783527615452.ch5openalex-snapshot
Statistical Validation of QSAR Results
inferred← citeshttps://doi.org/10.1002/9783527616824.refsopenalex-snapshot
References
inferred← citeshttps://doi.org/10.1002/9783527628766.biblioopenalex-snapshot
Bibliography
inferred← citeshttps://doi.org/10.1002/9783527645121.ch2openalex-snapshot
Developing Best Practices for Descriptor‐Based Property Prediction: Appropriate Matching of Datasets, Descriptors, Methods, and Expectations
inferred← citeshttps://doi.org/10.1002/ardp.201100316openalex-snapshot
Diverse Models for the Prediction of HIV Integrase Inhibitory Activity of Substituted Quinolone Carboxylic Acids
inferred← citeshttps://doi.org/10.1002/cem.1180020303openalex-snapshot
PLS assessment of the performance of short‐term tests for carcinogens
inferred← citeshttps://doi.org/10.1002/cem.1180040504openalex-snapshot
U. K. usage of chemometrics and artificial intelligence in QSAR analysis
inferred← citeshttps://doi.org/10.1002/cem.1180060605openalex-snapshot
Predictive ability of regression models. Part II: Selection of the best predictive PLS model
inferred← citeshttps://doi.org/10.1002/em.2860080210openalex-snapshot
Structure‐activity relationships (SARs) among mutagens and carcinogens: A review
inferred← citeshttps://doi.org/10.1002/etc.5620061103openalex-snapshot
MODELLING PHYTOTOXIC ACTIVITY OF HERBICIDAL TRIAZINES BY MOLECULAR PROPERTIES: A PLS APPROACH
inferred← citeshttps://doi.org/10.1002/etc.5620090303openalex-snapshot
QSARs BASED ON STATISTICAL DESIGN AND THEIR USE FOR IDENTIFYING CHEMICALS FOR FURTHER BIOLOGICAL TESTING
inferred← citeshttps://doi.org/10.1002/etc.5620100505openalex-snapshot
A STRATEGY FOR RANKING ENVIRONMENTALLY OCCURRING CHEMICALS. PART V: THE DEVELOPMENT OF TWO GENOTOXICITY QSARs FOR HALOGENATED ALIPHATICS
inferred← citeshttps://doi.org/10.1002/etc.5620120407openalex-snapshot
Multivariate quantitative structure-activity relationships for polychlorinated dibenzo-p-dioxins and dibenzofurans
inferred← citeshttps://doi.org/10.1002/etc.5620120706openalex-snapshot
EXTERNAL VALIDATION OF A QSAR FOR THE ACUTE TOXICITY OF HALOGENATED ALIPHATIC HYDROCARBONS
inferred← citeshttps://doi.org/10.1002/etc.5620130502openalex-snapshot
MULTIVARIATE CHARACTERIZATION AND MODELING OF THE CHEMICAL REACTIVITY OF EPOXIDES
inferred← citeshttps://doi.org/10.1002/etc.5620130807openalex-snapshot
SAMPLING THE HUDSON RIVER ESTUARY FOR PCBs USING MULTIPLATE ARTIFICIAL SUBSTRATE SAMPLERS AND CONGENER-SPECIFIC GAS CHROMATOGRAPHY IN 1991
inferred← citeshttps://doi.org/10.1002/fam.2673openalex-snapshot
Quantitative structure‐property relationship modeling of phosphoric polyester char formation
inferred← citeshttps://doi.org/10.1002/food.19860300331openalex-snapshot
Contribution of protein hydrophobicity to its functionality
inferred← citeshttps://doi.org/10.1002/minf.202100058openalex-snapshot
Application of Molecular Docking, Homology Modeling, and Chemometric Approaches to Neonicotinoid Toxicity against Aphis craccivora
inferred← citeshttps://doi.org/10.1002/pauz.19840130503openalex-snapshot
Einheit durch Verschiedenheit: Zur Anwendung multivariater Methoden in der Arzneimittelforschung
inferred← citeshttps://doi.org/10.1002/prot.22655openalex-snapshot
Mapping of ligand‐binding cavities in proteins
inferred← citeshttps://doi.org/10.1002/qsar.19840030402openalex-snapshot
Multivariate structure‐activity relationships between data from a battery of biological tests and an ensemble of structure descriptors: The PLS method
inferred← citeshttps://doi.org/10.1002/qsar.19840030404openalex-snapshot
Chemometric Investigation of Antitumor Tests
inferred← citeshttps://doi.org/10.1002/qsar.19890080202openalex-snapshot
Quantitative Structure‐Activity Relationship (QSAR) Analysis Using the Partial Least Squares (PLS) Method: The Binding of Polycyclic Aromatic Hydrocarbons (PAH) to the Rat Liver 2,3,7,8‐Tetrachlorodibenzo‐P‐Dioxin (TCDD) Receptor
inferred← citeshttps://doi.org/10.1002/qsar.19900090205openalex-snapshot
Comparison of Chemometric Models for QSAR
inferred← citeshttps://doi.org/10.1002/qsar.19910100302openalex-snapshot
Validation of QSAR's
inferred← citeshttps://doi.org/10.1002/qsar.19910100405openalex-snapshot
The Antibacterial Activity of Quinolones against E. Coli: A Chemometric Study
inferred← citeshttps://doi.org/10.1002/qsar.19930120106openalex-snapshot
Modelling the Ionization Potential of Halogenated Aliphatics
inferred← citeshttps://doi.org/10.1002/qsar.19930120203openalex-snapshot
Modelling the Cytotoxicity of Halogenated Aliphatic Hydrocarbons. Quantitative Structure‐Activity Relationships for the IC50 to Human HeLa Cells
inferred← citeshttps://doi.org/10.1002/qsar.19940130106openalex-snapshot
A Classification Model for Allergic Contact Dermatitis
inferred← citeshttps://doi.org/10.1002/qsar.19970160506openalex-snapshot
Cluster‐based Design in Environmental QSAR
inferred← citeshttps://doi.org/10.1002/qsar.200710077openalex-snapshot
Optimal QSAR Analysis of the Carcinogenic Activity of Aromatic and Heteroaromatic Amines
inferred← citeshttps://doi.org/10.1002/qsar.2660110409openalex-snapshot
Validation of QSARs: Some Reflections
inferred← citeshttps://doi.org/10.1002/zfch.19880280203openalex-snapshot
Anwendung “künstlicher Intelligenz”in der Chemie;Computersimulationen von Struktur‐Eigenschafts‐Beziehungen
inferred← citeshttps://doi.org/10.1007/3418_2020_47openalex-snapshot
Ligand Design for Asymmetric Catalysis: Combining Mechanistic and Chemoinformatics Approaches
inferred← citeshttps://doi.org/10.1007/978-1-4612-4828-6_2openalex-snapshot
Drug Design
inferred← citeshttps://doi.org/10.1007/978-1-61779-965-5_9openalex-snapshot
Predictive Cheminformatics in Drug Discovery: Statistical Modeling for Analysis of Micro-array and Gene Expression Data
inferred← citeshttps://doi.org/10.1007/978-3-031-76718-0_6openalex-snapshot
QSAR and Machine Learning Predictors
inferred← citeshttps://doi.org/10.1007/978-3-540-49150-7_5openalex-snapshot
A Multivariate Approach to Quantitative Structure-Activity and Structure-Property Relationships
inferred← citeshttps://doi.org/10.1007/978-94-009-6415-0_22openalex-snapshot
Data Evaluation in the Development of QSAR
inferred← citeshttps://doi.org/10.1007/978-94-011-1874-3_21openalex-snapshot
A Multivariate Approach to Describe Octanal/Water Partition Coefficients of Polichlorobiphenyls Based on their Molecular Structure
inferred← citeshttps://doi.org/10.1007/978-94-015-8520-0_7openalex-snapshot
Properties of Chemicals and Estimation Methodologies
inferred← citeshttps://doi.org/10.1007/978-94-017-1026-8_2openalex-snapshot
Multivariate Data Analysis in Chemistry
inferred← citeshttps://doi.org/10.1007/bf01055530openalex-snapshot
Polychlorinated biphenyl congeners (PCBs),p,p?-DDE and hexachlorobenzene in human milk in three areas of upstate New York
inferred← citeshttps://doi.org/10.1007/bf01056331openalex-snapshot
Polychlorobiphenyl (PCB) congeners,p,p?-DDE, and hexachlorobenzene in maternal and fetal cord blood from mothers in upstate New York
inferred← citeshttps://doi.org/10.1007/bf01200823openalex-snapshot
A graph theory-based ?expert system? methodology for structure-activity studies
inferred← citeshttps://doi.org/10.1007/bf02464669openalex-snapshot
The method of frontal polyhedra for conformationally-nonrigid molecules. Quantitative structure—Activity relationship in the series of baker triazines—Dihydrofolate reductase inhibitors
inferred← citeshttps://doi.org/10.1007/s00289-005-0401-6openalex-snapshot
Structure-Property Study of some Phosphorus-Containing Polymers by Computational Methods
inferred← citeshttps://doi.org/10.1007/s10337-016-3120-2openalex-snapshot
Contribution of Modified Harary Index to Predict Kováts Retention Indices for a Set of PAHs
inferred← citeshttps://doi.org/10.1007/s10822-006-9048-0openalex-snapshot
ADAAPT: Amgen's data access, analysis, and prediction tools
inferred← citeshttps://doi.org/10.1007/s10822-013-9688-9openalex-snapshot
A structure-guided approach for protein pocket modeling and affinity prediction
inferred← citeshttps://doi.org/10.1007/s11030-006-9024-6openalex-snapshot
Megavariate analysis of environmental QSAR data. Part I – A basic framework founded on principal component analysis (PCA), partial least squares (PLS), and statistical molecular design (SMD)
inferred← citeshttps://doi.org/10.1007/s11030-006-9026-4openalex-snapshot
Megavariate Analysis of Environmental QSAR Data. Part II – Investigating Very Complex Problem Formulations Using Hierarchical, Non-Linear and Batch-Wise Extensions of PCA and PLS
inferred← citeshttps://doi.org/10.1007/s11030-017-9735-xopenalex-snapshot
Combined molecular docking and QSAR study of fused heterocyclic herbicide inhibitors of D1 protein in photosystem II of plants
inferred← citeshttps://doi.org/10.1007/s11224-014-0474-7openalex-snapshot
Correlations of limiting oxygen index with structural polyphosphoester features by QSPR approaches
inferred← citeshttps://doi.org/10.1007/s11356-019-04662-9openalex-snapshot
Neonicotinoid insecticide design: molecular docking, multiple chemometric approaches, and toxicity relationship with Cowpea aphids
inferred← citeshttps://doi.org/10.1007/s12039-013-0410-1openalex-snapshot
Diverse models for the prediction of CDK4 inhibitory activity of substituted 4-aminomethylene isoquinoline-1, 3-diones
inferred← citeshttps://doi.org/10.1016/0003-2670(93)85300-9openalex-snapshot
Prediction of gas chromatographic retention index data by neural networks
inferred← citeshttps://doi.org/10.1016/0031-6989(85)90048-7openalex-snapshot
The usefulness, in pharmacological classification, of complementary pattern-recognition techniques and structure modelling as afforded by the iterative collation of multiple-trial data in data banks
inferred← citeshttps://doi.org/10.1016/0045-6535(85)90171-7openalex-snapshot
Patterns of PCDD, PCDF, and PCB contamination in Great Lakes fish and birds and their characterization by principal components analysis
inferred← citeshttps://doi.org/10.1016/0045-6535(88)90205-6openalex-snapshot
A predictive correlation for the acute toxicity of organic pollutants to
inferred← citeshttps://doi.org/10.1016/0045-6535(91)90165-aopenalex-snapshot
A chemometric approach for evaluating the efficiency of a pilot plant for MSW combustion
inferred← citeshttps://doi.org/10.1016/0045-6535(94)90309-3openalex-snapshot
Estimation of soil partition coefficients of pesticides from their chemical structure
inferred← citeshttps://doi.org/10.1016/0143-7208(85)80017-6openalex-snapshot
Quantitative structure–property relationships study of azo dyes using partial least squares analysis in latent variables (PLS)
inferred← citeshttps://doi.org/10.1016/0143-7208(94)87003-9openalex-snapshot
A QSAR study of the adsorption by cellulose fibre of anthraquinone vat dyes
inferred← citeshttps://doi.org/10.1016/0143-7208(96)00001-0openalex-snapshot
Lipophilicity in dye-cellulose fibre binding
inferred← citeshttps://doi.org/10.1016/0147-6513(88)90030-9openalex-snapshot
Approaches to modeling toxic responses of aquatic organisms to aromatic hydrocarbons
inferred← citeshttps://doi.org/10.1016/0165-9936(86)85020-8openalex-snapshot
Use of chemometrics in environmental toxicology and structure-activity relationships
inferred← citeshttps://doi.org/10.1016/0169-7439(89)80013-9openalex-snapshot
A strategy for ranking environmentally occurring chemicals
inferred← citeshttps://doi.org/10.1016/0169-7439(90)80097-popenalex-snapshot
Evaluation of the direct and autocorrelated use of physicochemical descriptors in quantitative structure—property relationship studies. A partial least squares prediction of log P for chlorinated alkylbenzenes
inferred← citeshttps://doi.org/10.1016/0169-7439(92)80108-gopenalex-snapshot
Rational ranking of chemicals according to environmental risk
inferred← citeshttps://doi.org/10.1016/0278-6915(90)90112-zopenalex-snapshot
Survey of the QSAR and in vitro approaches for developing non-animal methods to supersede the in vivo LD50 test
inferred← citeshttps://doi.org/10.1016/0378-4274(88)90033-1openalex-snapshot
QSAR approaches to predicting toxicity
inferred← citeshttps://doi.org/10.1016/0887-2333(87)90015-4openalex-snapshot
Structure-activity relationships in toxicology and ecotoxicology: An assessment
inferred← citeshttps://doi.org/10.1016/0895-7177(95)00051-3openalex-snapshot
A multivariate approach to risk assessment of environmentally occurring chemicals
inferred← citeshttps://doi.org/10.1016/0898-5529(90)90065-gopenalex-snapshot
Chemometric approach to a QSAR study of peptides behaving as NK-2 receptor antagonists
inferred← citeshttps://doi.org/10.1016/1059-1311(92)90032-vopenalex-snapshot
Applications of molecular physics ‘biotechnology’ to the rational design of an improved phenytoin analogue
inferred← citeshttps://doi.org/10.1016/b978-0-12-409547-2.12300-5openalex-snapshot
Nontest Methods for REACH Legislation
inferred← citeshttps://doi.org/10.1016/b978-0-12-409547-2.14703-1openalex-snapshot
Chemometrics for QSAR Modeling
inferred← citeshttps://doi.org/10.1016/b978-0-323-90608-1.00007-1openalex-snapshot
Quantitative structure-activity relationships (QSARs)
inferred← citeshttps://doi.org/10.1016/j.aca.2012.11.002openalex-snapshot
Assessment of applicability domain for multivariate counter-propagation artificial neural network predictive models by minimum Euclidean distance space analysis: A case study
inferred← citeshttps://doi.org/10.1016/j.bmc.2007.07.047openalex-snapshot
Inhibitors of type III secretion in Yersinia: Design, synthesis and multivariate QSAR of 2-arylsulfonylamino-benzanilides
inferred← citeshttps://doi.org/10.1016/j.bmc.2010.02.022openalex-snapshot
Statistical molecular design of a focused salicylidene acylhydrazide library and multivariate QSAR of inhibition of type III secretion in the Gram-negative bacterium Yersinia
inferred← citeshttps://doi.org/10.1016/j.csbj.2021.05.043openalex-snapshot
Screening of world approved drugs against highly dynamical spike glycoprotein of SARS-CoV-2 using CaverDock and machine learning
inferred← citeshttps://doi.org/10.1016/j.dyepig.2012.01.015openalex-snapshot
Modelling heterocyclic azo dye affinities for cellulose fibres by computational approaches
inferred← citeshttps://doi.org/10.1016/j.ejmech.2012.03.008openalex-snapshot
Computational analysis of structure-based interactions and ligand properties can predict efflux effects on antibiotics
inferred← citeshttps://doi.org/10.1016/j.ejmech.2021.113434openalex-snapshot
Structure-activity relationships of dually-acting acetylcholinesterase inhibitors derived from tacrine on N-methyl-d-Aspartate receptors
inferred← citeshttps://doi.org/10.1016/j.tiv.2009.09.009openalex-snapshot
A tentative quantitative structure–toxicity relationship study of benzodiazepine drugs
inferred← citeshttps://doi.org/10.1016/j.trac.2006.09.003openalex-snapshot
Bad results from good data
inferred← citeshttps://doi.org/10.1016/j.trac.2012.09.008openalex-snapshot
Towards better understanding of feature-selection or reduction techniques for Quantitative Structure–Activity Relationship models
inferred← citeshttps://doi.org/10.1016/s0003-2670(00)85185-5openalex-snapshot
Extraction of mass spectral information by a combination of autocorrelation and principal components models
inferred← citeshttps://doi.org/10.1016/s0003-2670(00)86304-7openalex-snapshot
Some applications of the partial least-squares method
inferred← citeshttps://doi.org/10.1016/s0021-9673(01)00921-9openalex-snapshot
Quantitative structure–enantioselective retention relationships for chromatographic separation of arylalkylcarbinols on Pirkle type chiral stationary phases
inferred← citeshttps://doi.org/10.1016/s0097-8485(96)00037-xopenalex-snapshot
Neural network-molecular descriptors approach to the prediction of properties of alkenes
inferred← citeshttps://doi.org/10.1016/s0143-7208(96)00081-2openalex-snapshot
Multiple Linear Regression (MLR) and Neural Network (NN) calculations of some disazo dye adsorption on cellulose
inferred← citeshttps://doi.org/10.1016/s0169-7439(97)00043-9openalex-snapshot
Prediction-weighted partial least-squares regression method (PWPLS)
inferred← citeshttps://doi.org/10.1016/s0169-7439(99)00034-9openalex-snapshot
Comparative study of class data analysis with PCA-LDA, SIMCA, PLS, ANNs, and k-NN
inferred← citeshttps://doi.org/10.1016/s0887-2333(01)00060-1openalex-snapshot
Computer-modeling-based QSARs for analyzing experimental data on biotransformation and toxicity
inferred← citeshttps://doi.org/10.1016/s1059-1311(05)80001-9openalex-snapshot
A computational quantitative structure-activity relationship study of carbamate anticonvulsants using quantum pharmacological methods
inferred← citeshttps://doi.org/10.1021/ac00273a034openalex-snapshot
Minimizing effects of closure on analytical data
inferred← citeshttps://doi.org/10.1021/acscatal.3c04566openalex-snapshot
Cu Oxamate-Promoted Cross-Coupling of α-Branched Amines and Complex Aryl Halides: Investigating Ligand Function through Data Science
inferred← citeshttps://doi.org/10.1021/ci0200164openalex-snapshot
Three-Dimensional Quantitative Structure−Property Relationship (3D-QSPR) Models for Prediction of Thermodynamic Properties of Polychlorinated Biphenyls (PCBs): Enthalpies of Fusion and Their Application to Estimates of Enthalpies of Sublimation and Aqueous Solubilities
inferred← citeshttps://doi.org/10.1021/ci020047zopenalex-snapshot
Quantitative Structure−Activity Relationships for the Enantioselectivity of Oxirane Ring-Opening Catalyzed by Epoxide Hydrolases
inferred← citeshttps://doi.org/10.1021/ci980208sopenalex-snapshot
Novel 3D Descriptors Using Excluded Volume 2: Application to Drug Classification
inferred← citeshttps://doi.org/10.1021/ci9908190openalex-snapshot
Binary Formal Inference-Based Recursive Modeling Using Multiple Atom and Physicochemical Property Class Pair and Torsion Descriptors as Decision Criteria
inferred← citeshttps://doi.org/10.1021/cr950202ropenalex-snapshot
Quantum-Chemical Descriptors in QSAR/QSPR Studies
inferred← citeshttps://doi.org/10.1021/jacs.1c12198openalex-snapshot
Mechanistically Guided Workflow for Relating Complex Reactive Site Topologies to Catalyst Performance in C–H Functionalization Reactions
inferred← citeshttps://doi.org/10.1021/mp8000342openalex-snapshot
An Investigation into the Influence of Counterion on the Properties of Some Amorphous Organic Salts
inferred← citeshttps://doi.org/10.1021/tx800252eopenalex-snapshot
Promises and Pitfalls of Quantitative Structure−Activity Relationship Approaches for Predicting Metabolism and Toxicity
inferred← citeshttps://doi.org/10.1023/a:1022450725545openalex-snapshot
Megavariate analysis of hierarchical QSAR data
inferred← citeshttps://doi.org/10.1023/a:1026416430656openalex-snapshot
Statistical molecular design of peptoid libraries
inferred← citeshttps://doi.org/10.1038/s41467-021-23450-zopenalex-snapshot
Engineering the protein dynamics of an ancestral luciferase
inferred← citeshttps://doi.org/10.1038/s41598-020-73681-1openalex-snapshot
Comparative study between deep learning and QSAR classifications for TNBC inhibitors and novel GPCR agonist discovery
inferred← citeshttps://doi.org/10.1039/9781847558879-00182openalex-snapshot
Probabilistic Approaches in Activity Prediction
inferred← citeshttps://doi.org/10.1039/c7sc04679kopenalex-snapshot
Predictive and mechanistic multivariate linear regression models for reaction development
inferred← citeshttps://doi.org/10.1039/d0cb00171fopenalex-snapshot
Substrate inhibition by the blockage of product release and its control by tunnel engineering
inferred← citeshttps://doi.org/10.1080/10629360601053984openalex-snapshot
The quality of QSAR models: problems and solutions
inferred← citeshttps://doi.org/10.1080/10629369508234006openalex-snapshot
Assessment of QSARS for Predicting Fate and Effects of Chemicals in the Environment: An International European Project
inferred← citeshttps://doi.org/10.1080/1062936x.2012.742458openalex-snapshot
Selection of appropriate training and validation set chemicals for modelling dermal permeability by U-optimal design
inferred← citeshttps://doi.org/10.1080/10934529309375932openalex-snapshot
Multivariate biological profiling of the subacute effects of halogenated aliphatic hydrocarbons
inferred← citeshttps://doi.org/10.1084/jem.182.6.1883openalex-snapshot
The peptide-binding motif for the human transporter associated with antigen processing.
inferred← citeshttps://doi.org/10.1088/1742-6596/884/1/012072openalex-snapshot
Computer aided drug design
inferred← citeshttps://doi.org/10.1111/j.1478-4408.1985.tb01030.xopenalex-snapshot
Developments in the Application of Quantitative Structure‐Property Relationships of Dyes
inferred← citeshttps://doi.org/10.1111/j.1600-0773.1983.tb02689.xopenalex-snapshot
Computer methods for the assessment of toxicity.
inferred← citeshttps://doi.org/10.11648/j.ijctc.20140203.11openalex-snapshot
QSAR for Antimycobacterial Activity of β-Thia Adduct of Chalcone and Diazachalcone Derivatives
inferred← citeshttps://doi.org/10.1177/0165551507084631openalex-snapshot
From chemical documentation to chemoinformatics: 50 years of chemical information science
inferred← citeshttps://doi.org/10.1177/026119299001800114.1openalex-snapshot
Analogy Models for Prediction of Human Toxicity
inferred← citeshttps://doi.org/10.1201/9780849350351.ch6openalex-snapshot
Regression- and Projection-Based Approaches in Predictive Toxicology
inferred← citeshttps://doi.org/10.1201/b13111-15openalex-snapshot
References
inferred← citeshttps://doi.org/10.1242/jeb.201.2.245openalex-snapshot
Modelling Quantitative Structure–Activity Relationships Between Animal Behaviour And Environmental Signal Molecules
inferred← citeshttps://doi.org/10.1289/ehp.5758openalex-snapshot
Methods for reliability and uncertainty assessment and for applicability evaluations of classification- and regression-based QSARs.
inferred← citeshttps://doi.org/10.1289/ehp.8561257openalex-snapshot
Toxicity Modeling and Prediction with Pattern Recognition
inferred← citeshttps://doi.org/10.1371/journal.pone.0282924openalex-snapshot
Guidance for good practice in the application of machine learning in development of toxicological quantitative structure-activity relationships (QSARs)
inferred← citeshttps://doi.org/10.1520/stp23576sopenalex-snapshot
The Use of Fish Physiology Literature for Predicting Fish Acute Toxicity Syndromes
inferred← citeshttps://doi.org/10.1590/0104-1428.2306openalex-snapshot
Structure-flammability relationship study of phosphoester dimers by MLR and PLS
inferred← citeshttps://doi.org/10.2174/092986710791233661openalex-snapshot
Statistical Molecular Design of Balanced Compound Libraries for QSAR Modeling
inferred← citeshttps://doi.org/10.2174/1381612822666151125000550openalex-snapshot
Computer Aided Drug Design: Success and Limitations
inferred← citeshttps://doi.org/10.2174/1389450121666201119141525openalex-snapshot
An Overview of Computer-aided Drug Design Tools and Recent Applications in Designing of Anti-diabetic Agents
inferred← citeshttps://doi.org/10.2174/1573407210602010019openalex-snapshot
Use of PI Index in Computer-Aided Designing of Bioactive Compounds
inferred← citeshttps://doi.org/10.22052/ijmc.2019.176522.1433openalex-snapshot
Neonicotinoids Activity Against Cowpea Aphids by Computational Estimation
inferred← citeshttps://doi.org/10.26434/chemrxiv.13168883openalex-snapshot
Screening of World Approved Drugs against Highly Dynamical Spike Glycoprotein SARS-CoV-2 using CaverDock and Machine Learning
inferred← citeshttps://doi.org/10.29085/9781856049986.010openalex-snapshot
From chemical documentation to chemoinformatics: 50 years of chemical information science
inferred← citeshttps://doi.org/10.3109/03639048909062752openalex-snapshot
Chemometric Modelling of Dissolution Rates of Griseofulvin From Solid Dispersions With Polymers
inferred← citeshttps://doi.org/10.3109/10915819009078768openalex-snapshot
Quantitative Structure—Activity Relationships (QSARs): An Integrated Multivariate Approach for Risk Assessment Studies
inferred← citeshttps://doi.org/10.3390/chemosensors10020043openalex-snapshot
Prediction of Carbonate Selectivity of PVC-Plasticized Sensor Membranes with Newly Synthesized Ionophores through QSPR Modeling
inferred← citeshttps://doi.org/10.3390/ecsoc-17-e012openalex-snapshot
Structure-Toxicity Study of Some Pyrethroidal Esters Insecticides
inferred← citeshttps://doi.org/10.3390/ecsoc-22-05664openalex-snapshot
Insecticidal Activity Evaluation of Phenylazo and Dihydropyrrole-Fused Neonicotinoids Against Cowpea Aphids Using the MLR Approach
inferred← citeshttps://doi.org/10.3390/ecsoc-25-11672openalex-snapshot
Interspecies Quantitative Structure-Toxicity-Toxicity Relationships for Predicting the Acute Toxicity of Organophosphorous Compounds
inferred← citeshttps://doi.org/10.3390/foods11142033openalex-snapshot
Insight into the Structure–Odor Relationship of Molecules: A Computational Study Based on Deep Learning
inferred← citeshttps://doi.org/10.3390/molecules27051496openalex-snapshot
Drug Design—Past, Present, Future
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