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QSAR and QSPR Studies of a Highly Structured Physicochemical Domain
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What this work says
Outgoing claims: the papers this work cites, builds on, or argues with.
inferredcites →https://doi.org/10.1002/9783527613106openalex-snapshot
Handbook of Molecular Descriptors
inferredcites →https://doi.org/10.1002/9783527613168openalex-snapshot
Evolutionary Algorithms in Molecular Design
inferredcites →https://doi.org/10.1002/9783527615452.ch5openalex-snapshot
Statistical Validation of QSAR Results
inferredcites →https://doi.org/10.1002/qsar.19940130104openalex-snapshot
On Identifying Likely Determinants of Biological Activity in High Dimensional QSAR Problems
inferredcites →https://doi.org/10.1002/qsar.19940130403openalex-snapshot
Variable Selection in QSAR Studies. II. A Highly Efficient Combination of Systematic Search and Evolution
inferredcites →https://doi.org/10.1007/978-1-4615-1519-7_2openalex-snapshot
Foundations of Genetic Algorithms
inferredcites →https://doi.org/10.1016/s0169-7439(98)00124-5openalex-snapshot
The K correlation index: theory development and its application in chemometrics
inferredcites →https://doi.org/10.1021/ci010035yopenalex-snapshot
Prediction of Aqueous Solubility of Heteroatom-Containing Organic Compounds from Molecular Structure
inferredcites →https://doi.org/10.1021/ci034193wopenalex-snapshot
QSAR in Ecotoxicity: An Overview of Modern Classification Techniques
inferredcites →https://doi.org/10.1021/ci980405ropenalex-snapshot
Development and Validation of a Novel Variable Selection Technique with Application to Multidimensional Quantitative Structure−Activity Relationship Studies
inferredcites →https://doi.org/10.1021/ja00226a005openalex-snapshot
Comparative molecular field analysis (CoMFA). 1. Effect of shape on binding of steroids to carrier proteins
inferredcites →https://doi.org/10.1021/jm00163a023openalex-snapshot
Structure-activity relationships of antifilarial antimycin analogs: a multivariate pattern recognition study
inferredcites →https://doi.org/10.1021/jm00163a024openalex-snapshot
Synthesis and structure-activity relationships of new 7-[3-(fluoromethyl)piperazinyl]- and -(fluorohomopiperazinyl)quinolone antibacterials
inferredcites →https://doi.org/10.1021/jm00215a002openalex-snapshot
Quantitative structure-activity relations. 7. The bilinear model, a new model for nonlinear dependence of biological activity on hydrophobic character
inferredcites →https://doi.org/10.1021/jm020919oopenalex-snapshot
Multiobjective Optimization in Quantitative Structure−Activity Relationships: Deriving Accurate and Interpretable QSARs
inferredcites →https://doi.org/10.1023/a:1008797526431openalex-snapshot
Evaluation of reactant-based and product-based approaches to the design of combinatorial libraries
inferredcites →https://doi.org/10.1038/194178b0openalex-snapshot
Correlation of Biological Activity of Phenoxyacetic Acids with Hammett Substituent Constants and Partition Coefficients
inferredcites →https://doi.org/10.1038/194180a0openalex-snapshot
Beta-Scintillation Counting of Radioactive Tracers Insoluble in Toluene
inferredcites →https://doi.org/10.2174/1381612033454568openalex-snapshot
Pharmacophore Discovery - Lessons Learned
inferredcites →https://doi.org/10.2174/1568026043451384openalex-snapshot
Neuronal Nicotinic Acetylcholine Receptor Agonists: Pharmacophores, Evolutionary QSAR and 3D-QSAR models
What points at this work
Incoming claims: where this work appears in other papers’ reference lists and arguments.
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Structural‐Similarity‐Based Approaches for the Development of Clustering and QSPR/QSAR Models in Chemical Databases
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Benchmarking Variable Selection in QSAR
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Mind the Gap! A Journey towards Computational Toxicology
inferred← citeshttps://doi.org/10.1002/qsar.200810173openalex-snapshot
Optimal Sparse Descriptor Selection for QSAR Using Bayesian Methods
inferred← citeshttps://doi.org/10.1002/qsar.200960029openalex-snapshot
Investigating Enzyme Selectivity and Hit Enrichment by Automatically Interfacing Ligand‐ and Structure‐Based Molecular Design
inferred← citeshttps://doi.org/10.1002/qsar.200960053openalex-snapshot
Multi‐Objective Feature Selection in QSAR Using a Machine Learning Approach
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On the Relevance of Feature Selection Algorithms While Developing Non-linear QSARs
inferred← citeshttps://doi.org/10.1007/978-1-0716-2643-6_15openalex-snapshot
Informed Use of 3D-QSAR for the Rational Design of Coumarin Derivatives as Potent and Selective MAO B Inhibitors
inferred← citeshttps://doi.org/10.1007/978-1-0716-4003-6_18openalex-snapshot
TIRESIA and TISBE: Explainable Artificial Intelligence Based Web Platforms for the Transparent Assessment of the Developmental Toxicity of Chemicals and Drugs
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A Round Trip from Medicinal Chemistry to Predictive Toxicology
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Quantitative Series Enrichment Analysis (QSEA): a novel procedure for 3D-QSAR analysis
inferred← citeshttps://doi.org/10.1007/s10822-010-9320-1openalex-snapshot
Screening of benzamidine-based thrombin inhibitors via a linear interaction energy in continuum electrostatics model
inferred← citeshttps://doi.org/10.1007/s10822-013-9637-7openalex-snapshot
QSAR model based on weighted MCS trees approach for the representation of molecule data sets
inferred← citeshttps://doi.org/10.1007/s11224-013-0380-4openalex-snapshot
Building up QSAR model for toxicity of psychotropic drugs by the Monte Carlo method
inferred← citeshttps://doi.org/10.1007/s11707-011-0181-2openalex-snapshot
A comparative QSPR study on aqueous solubility of polycyclic aromatic hydrocarbons by GA-SVM, GA-RBFNN and GA-PLS
inferred← citeshttps://doi.org/10.1016/b978-0-12-409547-2.12300-5openalex-snapshot
Nontest Methods for REACH Legislation
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Machine learning resources for drug design
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A segmented principal component analysis–regression approach to quantitative structure–activity relationship modeling
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Adaptively preconditioned Krylov spaces to identify irrelevant predictors
inferred← citeshttps://doi.org/10.1016/j.chemolab.2013.11.011openalex-snapshot
Molecular docking and QSAR analysis on maleimide derivatives selective inhibition against human monoglyceride lipase based on various modeling methods and conformations
inferred← citeshttps://doi.org/10.1016/j.compchemeng.2016.12.009openalex-snapshot
On Generative Topographic Mapping and Graph Theory combined approach for unsupervised non-linear data visualization and fault identification
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Design, synthesis and biological evaluation of 5-hydroxy, 5-substituted-pyrimidine-2,4,6-triones as potent inhibitors of gelatinases MMP-2 and MMP-9
inferred← citeshttps://doi.org/10.1016/j.envres.2014.12.019openalex-snapshot
Evaluation and comparison of benchmark QSAR models to predict a relevant REACH endpoint: The bioconcentration factor (BCF)
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Multivariate analysis of quaternary carbamazepine–saccharin mixtures by X-ray diffraction and infrared spectroscopy
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Correlation between molecular features and electrochemical properties using an artificial neural network
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Comparison of Genetic Algorithm Based Support Vector Machine and Genetic Algorithm Based RBF Neural Network in Quantitative Structure-Property Relationship Models on Aqueous Solubility of Polycyclic Aromatic Hydrocarbons
inferred← citeshttps://doi.org/10.1016/j.scitotenv.2013.03.104openalex-snapshot
Integration of QSAR models for bioconcentration suitable for REACH
inferred← citeshttps://doi.org/10.1021/acs.chemrestox.3c00310openalex-snapshot
TISBE: A Public Web Platform for the Consensus-Based Explainable Prediction of Developmental Toxicity
inferred← citeshttps://doi.org/10.1021/acs.iecr.6b02890openalex-snapshot
New QSPR Models to Predict the Critical Micelle Concentration of Sugar-Based Surfactants
inferred← citeshttps://doi.org/10.1021/acs.jcim.2c01126openalex-snapshot
TIRESIA: An eXplainable Artificial Intelligence Platform for Predicting Developmental Toxicity
inferred← citeshttps://doi.org/10.1021/acs.jcim.4c02372openalex-snapshot
PoseidonQ: A Free Machine Learning Platform for the Development, Analysis, and Validation of Efficient and Portable QSAR Models for Drug Discovery
inferred← citeshttps://doi.org/10.1021/acsmedchemlett.1c00462openalex-snapshot
17β-Hydroxysteroid Dehydrogenase Type 1 Inhibition: A Potential Treatment Option for Non-Small Cell Lung Cancer
inferred← citeshttps://doi.org/10.1021/ci700119ropenalex-snapshot
Screening of Matrix Metalloproteinases Available from the Protein Data Bank: Insights into Biological Functions, Domain Organization, and Zinc Binding Groups
inferred← citeshttps://doi.org/10.1021/ci800015sopenalex-snapshot
An Integrated Approach to Ligand- and Structure-Based Drug Design: Development and Application to a Series of Serine Protease Inhibitors
inferred← citeshttps://doi.org/10.1021/ci9002409openalex-snapshot
Improving Quantitative Structure−Activity Relationships through Multiobjective Optimization
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Classification of a Diverse Set of Tetrahymena pyriformis Toxicity Chemical Compounds from Molecular Descriptors by Statistical Learning Methods
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Making sense of chemical space network shows signs of criticality
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SimSel: a new simulation method for variable selection
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Where developmental toxicity meets explainable artificial intelligence: state-of-the-art and perspectives
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In silico prediction of chemical neurotoxicity using machine learning
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The C1C2: A framework for simultaneous model selection and assessment
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An alternative QSAR-based approach for predicting the bioconcentration factor for regulatory purposes
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A k-NN algorithm for predicting oral sub-chronic toxicity in the rat
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Possible applications of new approach methodologies (NAMs) in ecotoxicology
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Strategies of multi-objective optimization in drug discovery and development
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Computational methods for the design of potent aromatase inhibitors
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Studies on the antiplatelet and antithrombotic profile of anti-inflammatory coumarin derivatives
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Strategies of Virtual Screening in Medicinal Chemistry
inferred← citeshttps://doi.org/10.4018/ijqspr.2016010102openalex-snapshot
Applicability Domain for QSAR Models
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Strategies of Virtual Screening in Medicinal Chemistry
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