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QSAR with Few Compounds and Many Features
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What this work says
Outgoing claims: the papers this work cites, builds on, or argues with.
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Applied Regression Including Computing and Graphics
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A combined theory for PCA and PLS
inferredcites →https://doi.org/10.1002/em.2850190107openalex-snapshot
A QSAR investigation of the role of hydrophobicity in regulating mutagenicity in the ames test: 1. Mutagenicity of aromatic and heteroaromatic amines in Salmonella typhimurium TA98 and TA100
inferredcites →https://doi.org/10.1002/qsar.19970160404openalex-snapshot
Analysis of a Large Structure‐Activity Data Set Using Recursive Partitioning
inferredcites →https://doi.org/10.1016/0045-6535(95)00122-oopenalex-snapshot
Predicting mutagenicity of chemicals using topological and quantum chemical parameters: A similarity based study
inferredcites →https://doi.org/10.1016/s0167-9473(99)00019-5openalex-snapshot
Local influence in ridge regression
inferredcites →https://doi.org/10.1021/ci960176dopenalex-snapshot
Use of Topostructural, Topochemical, and Geometric Parameters in the Prediction of Vapor Pressure: A Hierarchical QSAR Approach
inferredcites →https://doi.org/10.1021/ci9800716openalex-snapshot
Prediction of Complement-Inhibitory Activity of Benzamidines Using Topological and Geometric Parameters
inferredcites →https://doi.org/10.1021/ci9901136openalex-snapshot
Use of Statistical and Neural Net Approaches in Predicting Toxicity of Chemicals
inferredcites →https://doi.org/10.1021/ci990114yopenalex-snapshot
Topological Indices: Their Nature and Mutual Relatedness
inferredcites →https://doi.org/10.1038/nbt0898-748openalex-snapshot
Computer-assisted rational design of immunosuppressive compounds
inferredcites →https://doi.org/10.1080/00401706.1979.10489751openalex-snapshot
Generalized Cross-Validation as a Method for Choosing a Good Ridge Parameter
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Classical and Modern Regression With Applications
inferredcites →https://doi.org/10.1080/00401706.1993.10485033openalex-snapshot
A Statistical View of Some Chemometrics Regression Tools
inferredcites →https://doi.org/10.1080/01621459.1965.10480787openalex-snapshot
Principal Components Regression in Exploratory Statistical Research
inferredcites →https://doi.org/10.1111/1467-9868.00252openalex-snapshot
The Peculiar Shrinkage Properties of Partial Least Squares Regression
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Regression, Prediction and Shrinkage
inferredcites →https://doi.org/10.1137/1.9781611970319openalex-snapshot
The Jackknife, the Bootstrap and Other Resampling Plans
inferredcites →https://doi.org/10.1201/9781482296945openalex-snapshot
Topological Indices and Related Descriptors in QSAR and QSPR
inferredcites →https://doi.org/10.1201/9781482296945-18openalex-snapshot
Information Theoretic Indices of Neighborhood Complexity and their Applications
inferredcites →https://doi.org/10.1214/aos/1176347254openalex-snapshot
Regression Analysis Under Link Violation
inferredcites →https://doi.org/10.2307/1271436openalex-snapshot
Ridge Regression: Biased Estimation for Nonorthogonal Problems
inferredcites →https://doi.org/10.2307/2288958openalex-snapshot
Classical and Modern Regression With Applications.
What points at this work
Incoming claims: where this work appears in other papers’ reference lists and arguments.
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In SilicoModels of Drug Metabolism and Drug Interactions
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Structural‐Similarity‐Based Approaches for the Development of Clustering and QSPR/QSAR Models in Chemical Databases
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Quantitative Structure–Activity Relationship (QSAR) Methods for the Prediction of Substrates, Inhibitors, and Inducers of Metabolic Enzymes
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Quantitative Structure–Activity Relationship (QSAR) Modeling of Human Blood : Air Partitioning with Proper Statistical Methods and Validation
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Role of mathematical chemodescriptors and proteomics‐based biodescriptors in drug discovery
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Chemoinformatic regression methods and their applicability domain
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Similarity Metrics and Descriptor Spaces – Which Combinations to Choose?
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Some novel neighborhood degree sum‐based versus degree‐based topological indices in QSPR analysis of alkanes from n‐butane to nonanes
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Generating hypotheses about molecular structure–activity relationships (SARs) by solving an optimization problem
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Probing with Pharmacophore Modeling the Chloroquine Resistance and Designing Novel Antimalarials
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A Study on Distance Based Representation of Molecules for Statistical Learning
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Application of Breiman’s Random Forest to Modeling Structure-Activity Relationships of Pharmaceutical Molecules
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Mathematical Chemodescriptors and Biodescriptors: Background and Their Applications in the Prediction of Bioactivity/Toxicity of Chemicals
inferred← citeshttps://doi.org/10.1007/s10822-008-9202-yopenalex-snapshot
Predicting allergic contact dermatitis: a hierarchical structure–activity relationship (SAR) approach to chemical classification using topological and quantum chemical descriptors
inferred← citeshttps://doi.org/10.1007/s11030-005-9003-3openalex-snapshot
Modeling the bioconcentration factors and bioaccumulation factors of polychlorinated biphenyls with posetic quantitative super-structure/activity relationships (QSSAR)
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Application of Molecular Topological Descriptors for Clustering a Database of Isothiourea Derivatives in Studying Structure – Activity Relationships
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Computer-aided design of nano-filter construction using DNA self-assembly
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Smallest ABS index of unicyclic graphs with given girth
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QSPR analysis of some novel neighbourhood degree-based topological descriptors
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Chemoinformatics and bioinformatics by discrete mathematics and numbers: an adventure from small data to the realm of emerging big data
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Preprocessing Methods
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Current Landscape of Hierarchical QSAR Modeling and its Applications: Some Comments on the Importance of Mathematical Descriptors as well as Rigorous Statistical Methods of Model Building and Validation
inferred← citeshttps://doi.org/10.1016/j.bmcl.2005.10.057openalex-snapshot
QSAR study for mycobacterial promoters with low sequence homology
inferred← citeshttps://doi.org/10.1016/j.chemolab.2005.06.015openalex-snapshot
Ridge estimated orthogonal signal correction for data preprocessing prior to PLS modeling: QSAR studies of cyclooxygenase-2 inhibitors
inferred← citeshttps://doi.org/10.1016/j.chemolab.2006.03.001openalex-snapshot
Quantitative Structure–Activity Relationship (QSAR) modeling of juvenile hormone activity: Comparison of validation procedures
inferred← citeshttps://doi.org/10.1016/j.chemolab.2016.10.016openalex-snapshot
Interpretable linear and nonlinear quantitative structure-selectivity relationship (QSSR) modeling of a biomimetic catalytic system by particle swarm optimization based sparse regression
inferred← citeshttps://doi.org/10.1016/j.envpol.2010.04.011openalex-snapshot
Quantitative structure–activity relationship (QSAR) models for polycyclic aromatic hydrocarbons (PAHs) dissipation in rhizosphere based on molecular structure and effect size
inferred← citeshttps://doi.org/10.1016/j.etap.2003.09.002openalex-snapshot
Predicting blood:air partition coefficients using theoretical molecular descriptors
inferred← citeshttps://doi.org/10.1016/j.etap.2003.09.004openalex-snapshot
Structure-mutagenicity modelling using counter propagation neural networks
inferred← citeshttps://doi.org/10.1016/j.inffus.2007.07.002openalex-snapshot
Classifier ensembles: Select real-world applications
inferred← citeshttps://doi.org/10.1016/j.jmgm.2022.108353openalex-snapshot
Potential application of novel A L -indices as molecular descriptors
inferred← citeshttps://doi.org/10.1016/j.jpba.2020.113423openalex-snapshot
Drug affinity to human serum albumin prediction by retention of cetyltrimethylammonium bromide pseudostationary phase in micellar electrokinetic chromatography and chemically advanced template search descriptors
inferred← citeshttps://doi.org/10.1016/j.seppur.2011.02.030openalex-snapshot
Molecular similarity analysis as tool to prioritize research among emerging contaminants in the environment
inferred← citeshttps://doi.org/10.1016/s0166-1280(02)00624-3openalex-snapshot
Quantitative molecular similarity methods in the property/toxicity estimation of chemicals: a comparison of arbitrary versus tailored similarity spaces
inferred← citeshttps://doi.org/10.1016/s0167-9473(02)00034-8openalex-snapshot
A faster algorithm for ridge regression of reduced rank data
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Machine Learning in Chemistry
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Assessing Model Fit by Cross-Validation
inferred← citeshttps://doi.org/10.1021/ci030420iopenalex-snapshot
Structure-Mutagenicity Study of 12 Trimethylimidazopyridine Isomers Using Orbital Energies and “Spectrum-like Representation” As Descriptors
inferred← citeshttps://doi.org/10.1021/ci100169popenalex-snapshot
Jackknife-Based Selection of Gram−Schmidt Orthogonalized Descriptors in QSAR
inferred← citeshttps://doi.org/10.1021/ci100484zopenalex-snapshot
Analysis and Study of Molecule Data Sets Using Snowflake Diagrams of Weighted Maximum Common Subgraph Trees
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Machine Learning Methods for Property Prediction in Chemoinformatics:Quo Vadis?
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OOMMPPAA: A Tool To Aid Directed Synthesis by the Combined Analysis of Activity and Structural Data
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Quantitative Correlation of Physical and Chemical Properties with Chemical Structure: Utility for Prediction
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Quantitative Structure−Property Relationship (QSPR) Prediction of Liquid Viscosities of Pure Organic Compounds Employing Random Forest Regression
inferred← citeshttps://doi.org/10.1023/b:phac.0000027639.17115.5dopenalex-snapshot
The Method of Self-Consistent Regression for the Quantitative Analysis of Relationships Between Structure and Properties of Chemicals
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Linear model based on neighborhood ABS index for graph energy in benzenoid hydrocarbons and maximum index cactus graphs
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Molecular similarity: a key technique in molecular informatics
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QSPR study using four novel topological indices for benzenoid hydrocarbons
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Topological, Spectroscopic and Energetic Properties of Cycloparaphenylene Series
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Prediction of tissue-air partition coefficients: A comparison of structure-based and property-based methods
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Quantitative molecular similarity analysis (QMSA) methods for property estimation: A comparison of property-based, arbitrary, and tailored similarity spaces
inferred← citeshttps://doi.org/10.1080/10629360701304253openalex-snapshot
A new approach to QSAR modelling of acute toxicity†
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Predicting the vapour pressure of chemicals from structure: a comparison of graph theoretic versus quantum chemical descriptors
inferred← citeshttps://doi.org/10.1080/10659360600560933openalex-snapshot
Optimal neighbor selection in molecular similarity: comparison of arbitraryversustailored prediction spaces†
inferred← citeshttps://doi.org/10.1093/bioinformatics/btm298openalex-snapshot
Classification of small molecules by two- and three-dimensional decomposition kernels
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Discovering new competivive dengue DEN2 NS2B/NS3 inhibitors using similarity searching
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Prediction of Human Blood: Air Partition Coefficient: A Comparison of Structure‐Based and Property‐Based Methods
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Towards reproducible computational drug discovery
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Use of Biodescriptors and Chemodescriptors in Predictive Toxicology: A Mathematical/Computational Approach
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Prediction of Drug-Drug Interactions Related to Inhibition or Induction of Drug-Metabolizing Enzymes
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Editor’s Perspective: Molecular Descriptor Landscape in the Twenty First Century and its Proper Use for Computer-Aided Drug Design
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Recent Advancements in Computational Drug Design Algorithms through Machine Learning and Optimization
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Importance of Proper Statistical Practices in the Use of Chemodescriptors and Biodescriptors in the Twenty-First Century
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Minimum atom-bond sum-connectivity index of unicyclic graphs with maximum degree
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QSPR analysis of some novel neighborhood degree based topological descriptors
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My Tortuous Pathway Through Mathematical Chemistry and QSAR Research With Memories of Some Personal Interactions and Collaborations With Professors Milan Randić and Mircea Diudea
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Applications of Multidimensional Space of Mathematical Molecular Descriptors in Large-Scale Bioactivity and Toxicity Prediction- Applications to Prediction of Mutagenicity and Blood-Brain Barrier Entry of Chemicals
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Philosophy of Mathematical Chemistry: A Personal Perspective
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