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Quantitative Structure–Property Relationship Modeling: A Valuable Support in High-Throughput Screening Quality Control
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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/jcc.540070419openalex-snapshot
Atomic Physicochemical Parameters for Three‐Dimensional Structure‐Directed Quantitative Structure‐Activity Relationships I. Partition Coefficients as a Measure of Hydrophobicity
inferredcites →https://doi.org/10.1002/minf.201000063openalex-snapshot
The One‐Class Classification Approach to Data Description and to Models Applicability Domain
inferredcites →https://doi.org/10.1002/minf.201000099openalex-snapshot
ISIDA Property‐Labelled Fragment Descriptors
inferredcites →https://doi.org/10.1007/s11356-008-0043-yopenalex-snapshot
Integrated testing and intelligent assessment—new challenges under REACH
inferredcites →https://doi.org/10.1016/0021-9673(93)80506-4openalex-snapshot
New chromatographic hydrophobicity index (ϕ0) based on the slope and the intercept of the log k′ versus organic phase concentration plot
inferredcites →https://doi.org/10.1016/j.chroma.2007.10.012openalex-snapshot
Determination of the chromatographic hydrophobicity index for ionisable solutes
inferredcites →https://doi.org/10.1016/j.jmgm.2008.01.002openalex-snapshot
The importance of the domain of applicability in QSAR modeling
inferredcites →https://doi.org/10.1016/s0021-9673(97)01215-6openalex-snapshot
Determination of solute descriptors of tripeptide derivatives based on high-throughput gradient high-performance liquid chromatography retention data
inferredcites →https://doi.org/10.1016/s0169-409x(00)00129-0openalex-snapshot
Experimental and computational approaches to estimate solubility and permeability in drug discovery and development settings 1PII of original article: S0169-409X(96)00423-1. The article was originally published in Advanced Drug Delivery Reviews 23 (1997) 3–25. 1
inferredcites →https://doi.org/10.1021/ac001388jopenalex-snapshot
High-Throughput Liquid Chromatography/Mass Spectrometry Method for the Determination of the Chromatographic Hydrophobicity Index
inferredcites →https://doi.org/10.1021/ac961242dopenalex-snapshot
Chromatographic Hydrophobicity Index by Fast-Gradient RP-HPLC: A High-Throughput Alternative to log P/log D
inferredcites →https://doi.org/10.1021/cc030008fopenalex-snapshot
Quality Control in Combinatorial Chemistry: Determination of the Quantity, Purity, and Quantitative Purity of Compounds in Combinatorial Libraries
inferredcites →https://doi.org/10.1021/cc800100gopenalex-snapshot
Dual Detection Approach to a More Accurate Measure of Relative Purity in High-Throughput Characterization of Compound Collections
inferredcites →https://doi.org/10.1021/ci600476ropenalex-snapshot
Stochastic versus Stepwise Strategies for Quantitative Structure−Activity Relationship GenerationHow Much Effort May the Mining for Successful QSAR Models Take?
inferredcites →https://doi.org/10.1021/ci700157bopenalex-snapshot
y-Randomization and Its Variants in QSPR/QSAR
inferredcites →https://doi.org/10.1021/ja00503a013openalex-snapshot
Neighboring ortho carboxyl group participation and .alpha.-deuterium isotope effects in the hydrolysis of benzyl bromides
inferredcites →https://doi.org/10.1021/ja01062a035openalex-snapshot
p-σ-π Analysis. A Method for the Correlation of Biological Activity and Chemical Structure
inferredcites →https://doi.org/10.1145/1656274.1656278openalex-snapshot
The WEKA data mining software
inferredcites →https://doi.org/10.1162/089976698300017197openalex-snapshot
Approximate Statistical Tests for Comparing Supervised Classification Learning Algorithms
inferredcites →https://doi.org/10.2174/0929867013372643openalex-snapshot
Rapid Method for the Estimation of Octanol / Water Partition Coefficient (Log Poct) from Gradient RP-HPLC Retention and a Hydrogen Bond Acidity Term (Sigma alpha2H)
inferredcites →https://doi.org/10.2307/2291181openalex-snapshot
Elements of Dual Scaling: An Introduction to Practical Data Analysis.
What points at this work
Incoming claims: where this work appears in other papers’ reference lists and arguments.
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French dispatch: GTM‐based analysis of the Chimiothèque Nationale Chemical Space
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Current Insights on Skin Permeability Data and Quantitative Structure‐Property Relationship Modeling
inferred← citeshttps://doi.org/10.1002/poc.3540openalex-snapshot
Prediction of photolysis half-lives of dihydroindolizines by genetic algorithm-multiple linear regression (GA-MLR)
inferred← citeshttps://doi.org/10.1007/s10822-014-9743-1openalex-snapshot
Computational chemogenomics: Is it more than inductive transfer?
inferred← citeshttps://doi.org/10.1007/s10822-018-0101-6openalex-snapshot
Assessment of tautomer distribution using the condensed reaction graph approach
inferred← citeshttps://doi.org/10.1007/s10910-019-01036-xopenalex-snapshot
Novel criteria for elimination of the outliers in QSPR studies, when the ‘forward stepwise’ procedure is used
inferred← citeshttps://doi.org/10.1007/s41061-021-00349-3openalex-snapshot
Web-Based Quantitative Structure–Activity Relationship Resources Facilitate Effective Drug Discovery
inferred← citeshttps://doi.org/10.1016/bs.coac.2016.01.012openalex-snapshot
Nontarget Analysis of Environmental Samples Based on Liquid Chromatography Coupled to High Resolution Mass Spectrometry (LC-HRMS)
inferred← citeshttps://doi.org/10.1016/j.jhazmat.2018.09.047openalex-snapshot
Development and application of retention time prediction models in the suspect and non-target screening of emerging contaminants
inferred← citeshttps://doi.org/10.1016/j.jssc.2026.126282openalex-snapshot
Effect of Ni2+substitution on the structural, photoluminescence, electrochemical and Dielectric applications of green-synthesized MgO nanoparticles
inferred← citeshttps://doi.org/10.1016/j.trac.2020.115918openalex-snapshot
Advances in mass spectrometry-based omics analysis of trace organics in water
inferred← citeshttps://doi.org/10.1021/acs.jcim.5b00385openalex-snapshot
Density Functional Theory and Electrochemical Studies: Structure–Efficiency Relationship on Corrosion Inhibition
inferred← citeshttps://doi.org/10.1021/acs.jcim.5b00752openalex-snapshot
Quantitative Structure–Retention Relationship Models To Support Nontarget High-Resolution Mass Spectrometric Screening of Emerging Contaminants in Environmental Samples
inferred← citeshttps://doi.org/10.1038/srep32368openalex-snapshot
Support vector regression-guided unravelling: antioxidant capacity and quantitative structure-activity relationship predict reduction and promotion effects of flavonoids on acrylamide formation
inferred← citeshttps://doi.org/10.1051/medsci/20153106020openalex-snapshot
Contrôle qualité des chimiothèques
inferred← citeshttps://doi.org/10.1177/1087057115573402openalex-snapshot
Development of a CERT START Domain–Ceramide HTRF Binding Assay and Application to Pharmacological Studies and Screening
inferred← citeshttps://doi.org/10.1246/bcsj.20150054openalex-snapshot
Strategy of Structure Generation within Applicability Domains with One-Class Support Vector Machine
inferred← citeshttps://doi.org/10.3390/molecules26133950openalex-snapshot
DMSO Solubility Assessment for Fragment-Based Screening
inferred← citeshttps://doi.org/10.3390/ph15111383openalex-snapshot
Quantitative Structure–Toxicity Relationship in Bioactive Molecules from a Conceptual DFT Perspective
inferred← citeshttps://doi.org/10.70675/50158fa9z2b5fz48cfzb16cz4f95b63cb87fopenalex-snapshot
Property-enriched fragment descriptors for adaptive QSAR
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