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On the Use of 1H and 13C 1D NMR Spectra as QSPR Descriptors
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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/10.1007/978-0-387-21606-5openalex-snapshot
The Elements of Statistical Learning
inferredcites →https://doi.org/10.1016/0003-2670(86)80028-9openalex-snapshot
Partial least-squares regression: a tutorial
inferredcites →https://doi.org/10.1016/j.bmcl.2004.10.075openalex-snapshot
Novel estimation of lipophilicity using 13C NMR chemical shifts as molecular descriptor
inferredcites →https://doi.org/10.1016/j.jpba.2003.12.024openalex-snapshot
Prediction of anti-plasmodial activity of Artemisia annua extracts: application of NMR spectroscopy and chemometrics
inferredcites →https://doi.org/10.1021/ci0000878openalex-snapshot
Use of 13C NMR Spectrometric Data To Produce a Predictive Model of Estrogen Receptor Binding Activity
inferredcites →https://doi.org/10.1021/ci000308+openalex-snapshot
Infrared Spectra as Chemical Descriptors for QSAR Models
inferredcites →https://doi.org/10.1021/ci000312lopenalex-snapshot
Models of Polychlorinated Dibenzodioxins, Dibenzofurans, and Biphenyls Binding Affinity to the Aryl Hydrocarbon Receptor Developed Using 13C NMR Data
inferredcites →https://doi.org/10.1021/ci025511eopenalex-snapshot
Comparative Structural Connectivity Spectra Analysis (CoSCoSA) Models of Steroid Binding to the Corticosteroid Binding Globulin
inferredcites →https://doi.org/10.1021/ci025584yopenalex-snapshot
The Chemistry Development Kit (CDK): An Open-Source Java Library for Chemo- and Bioinformatics
inferredcites →https://doi.org/10.1021/ci025590uopenalex-snapshot
Prediction of Aqueous Solubility of Organic Compounds Based on a 3D Structure Representation
inferredcites →https://doi.org/10.1021/ci034110bopenalex-snapshot
Spectroscopic QSAR Methods and Self-Organizing Molecular Field Analysis for Relating Molecular Structure and Estrogenic Activity
inferredcites →https://doi.org/10.1021/ci049643eopenalex-snapshot
Whole-Molecule Calculation of Log P Based on Molar Volume, Hydrogen Bonds, and Simulated13C NMR Spectra
inferredcites →https://doi.org/10.1021/ci980223xopenalex-snapshot
Infrared Spectra Information and Their Correlation with QSAR Descriptors
inferredcites →https://doi.org/10.1021/ci990038zopenalex-snapshot
Comparative Spectra Analysis (CoSA): Spectra as Three-Dimensional Molecular Descriptors for the Prediction of Biological Activities
inferredcites →https://doi.org/10.1021/ci990071lopenalex-snapshot
Prediction of the Normal Boiling Points of Organic Compounds from Molecular Structures with a Computational Neural Network Model
inferredcites →https://doi.org/10.1021/ci990162iopenalex-snapshot
The Characterization of Chemical Structures Using Molecular Properties. A Survey
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/10.1023/a:1011959120313openalex-snapshot
Developing 13C NMR quantitative spectrometric data-activity relationship (QSDAR) models of steroid binding to the corticosteroid binding globulin
inferredcites →https://doi.org/10.1023/a:1022479510524openalex-snapshot
Combining NMR spectral and structural data to form models of polychlorinated dibenzodioxins, dibenzofurans, and biphenyls binding to the AhR
inferredcites →https://doi.org/10.1080/00498250400005674openalex-snapshot
Nuclear magnetic resonance (NMR) and quantitative structure–activity relationship (QSAR) studies on the transacylation reactivity of model 1β-O-acyl glucuronides. II: QSAR modelling of the reaction using both computational and experimental NMR parameters
What points at this work
Incoming claims: where this work appears in other papers’ reference lists and arguments.
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/asia.202300011openalex-snapshot
Exploring Spectrum‐based Molecular Descriptors for Reaction Performance Prediction
inferred← citeshttps://doi.org/10.1002/cmdc.201402066openalex-snapshot
Cellular Accumulation, Lipophilicity and Photocytotoxicity of Diazido Platinum(IV) Anticancer Complexes
inferred← citeshttps://doi.org/10.1002/qsar.200610097openalex-snapshot
Similarity Metrics and Descriptor Spaces – Which Combinations to Choose?
inferred← citeshttps://doi.org/10.1007/s11144-021-02031-7openalex-snapshot
Effect of fatty acid methyl ester on the mass transfer and rate of an acid transesterification reaction
inferred← citeshttps://doi.org/10.1016/b978-0-12-394399-6.00016-3openalex-snapshot
From Drug Discovery QSAR to Predictive Materials QSPR
inferred← citeshttps://doi.org/10.1016/j.bmcl.2017.09.041openalex-snapshot
Improvement in aqueous solubility achieved via small molecular changes
inferred← citeshttps://doi.org/10.1016/j.chemolab.2010.10.007openalex-snapshot
Quantitative structure–spectral property relationships for functional groups of novel 1,2,5-thiadiazole compounds
inferred← citeshttps://doi.org/10.1016/j.ecoenv.2019.110004openalex-snapshot
QSAR study for predicting the ecotoxicity of NADES towards Aliivibrio fischeri. Exploring the use of mixing rules
inferred← citeshttps://doi.org/10.1016/j.jece.2020.104098openalex-snapshot
Facile aromatic bromination of the post-crosslinked resin and its adsorption performance
inferred← citeshttps://doi.org/10.1016/j.seppur.2021.118674openalex-snapshot
Transient modeling of column adsorption–desorption processes for pre-concentration of D-1,2,4-butanetriol
inferred← citeshttps://doi.org/10.1021/acs.jcim.6b00332openalex-snapshot
MultiDK: A Multiple Descriptor Multiple Kernel Approach for Molecular Discovery and Its Application to Organic Flow Battery Electrolytes
inferred← citeshttps://doi.org/10.1021/acs.jcim.6c01026openalex-snapshot
NMR-AI: An Open Platform for NMR-Enhanced Molecular Representations and Physicochemical Property Prediction
inferred← citeshttps://doi.org/10.1039/b905153hopenalex-snapshot
Molecular design and QSAR study of low acute toxicity biocides with 4,4′-dimorpholyl-methane core obtained by microwave-assisted synthesis
inferred← citeshttps://doi.org/10.1039/d3cp00734kopenalex-snapshot
SpectraFP: a new spectra-based descriptor to aid in cheminformatics, molecular characterization and search algorithm applications
inferred← citeshttps://doi.org/10.1039/d3sc07012copenalex-snapshot
Automation and machine learning augmented by large language models in a catalysis study
inferred← citeshttps://doi.org/10.1093/chromsci/bmx054openalex-snapshot
Chromatographic and Computational Assessment of Lipophilicity of New Anticancer Acetylenequinoline Derivatives
inferred← citeshttps://doi.org/10.1159/000475472openalex-snapshot
Comparison of the Skin Penetration of 3 Metabolically Stable Chemicals Using Fresh and Frozen Human Skin
inferred← citeshttps://doi.org/10.1186/2041-1480-2-s1-s6openalex-snapshot
Linking the Resource Description Framework to cheminformatics and proteochemometrics
inferred← citeshttps://doi.org/10.1186/s13321-026-01220-7openalex-snapshot
Prediction of intrinsic solubility for drug-like organic compounds using automated network optimizer (ANO) for physicochemical feature and hyperparameter optimization
inferred← citeshttps://doi.org/10.12921/cmst.2012.18.02.81-88openalex-snapshot
The log P Parameter as a Molecular Descriptor in the Computer-aided Drug Design – an Overview
inferred← citeshttps://doi.org/10.17863/cam.16274openalex-snapshot
Molecular Similarity and Xenobiotic Metabolism
inferred← citeshttps://doi.org/10.4067/s0717-97072012000100001openalex-snapshot
AN IMPROVED TOPOLOGICAL DESCRIPTOR EDm AND ITS APPLICATION
inferred← citeshttps://doi.org/10.59350/6948f-pbe89openalex-snapshot
Looking at your statistical models...
inferred← citeshttps://doi.org/10.59350/87t55-whn79openalex-snapshot
TODO: April 2nd, defend my PhD work
inferred← citeshttps://doi.org/10.59350/gbyjv-14014openalex-snapshot
1D NMR Spectra do not work in QSPR
inferred← citeshttps://doi.org/10.59350/h25t3-mpk14openalex-snapshot
1D NMR Spectra do not work in QSPR
inferred← citeshttps://doi.org/10.59350/qp8vm-bpn20openalex-snapshot
Looking at your statistical models...
inferred← citeshttps://doi.org/10.59350/y2qwn-zfr71openalex-snapshot
TODO: April 2nd, defend my PhD work
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