Quantitative structure–activity relationship

Known as: QSAR paradox, Quantitative structure-property relationship, QSPR 
Quantitative structure–activity relationship models (QSAR models) are regression or classification models used in the chemical and biological… (More)
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Related topics

Related topics

35 relations
Applicability domainChemometricsCombinatorial chemistryConvex hull
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Broader (3)

CheminformaticsComputational chemistryMedicinal chemistry

Papers overview

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Review
2017
Review
2017
Deep learning for computational chemistry
The rise and fall of artificial neural networks is well documented in the scientific literature of both computer science and… (More)
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2011
2011
Quantitative structure-activity relationship analysis of β-amyloid aggregation inhibitors
Inhibiting the aggregation process of the β-amyloid peptide is a promising strategy in treating Alzheimer's disease. In this work… (More)
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2011
2011
CORAL: Quantitative structure-activity relationship models for estimating toxicity of organic compounds in rats
For six random splits, one-variable models of rat toxicity (minus decimal logarithm of the 50% lethal dose [pLD50], oral exposure… (More)
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2010
2010
Validation Method Used In Quantitative Structure Activity Relationship
Quantitative structure activity relationship is study of relationship between physiochemical (independent) properties and… (More)
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2010
2010
Synthesis, antioxidant evaluation, and quantitative structure–activity relationship studies of chalcones
Synthesis, antioxidant activity, and quantitative structure–activity relationship (QSAR) of 25 of chalcone derivatives is… (More)
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2009
2009
Unbalance Quantitative Structure Activity Relationship Problem Reduction in Drug Design
Problem statement: Activities of drug molecules can be predicted by Q uantitative Structure Activity Relationship (QSAR) models… (More)
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Highly Cited
2004
Highly Cited
2004
Application of Breiman's Random Forest to Modeling Structure-Activity Relationships of Pharmaceutical Molecules
Leo Breiman’s Random Forest ensemble learning procedure is applied to the problem of Quantitative Structure-Activity Relationship… (More)
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2003
2003
Quantitative Structure – Activity Relationship Study of Bisphosphonates
Internet Electron. J. Mol. Des. 2003, 1, 000–000 Abstract Motivation. Bisphosphonates (BPs) are most widely used as agents for… (More)
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1996
1996
Quantitative Structure-Activity Relationship of Antibacterial Dodecylpyridinium Iodide Derivatives
N-Dodecylpyridinium iodide derivatives having hydroxyl, amino, methyl, chloro and / or trifluoromethyl groups on the pyridine… (More)
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Highly Cited
1994
Highly Cited
1994
Application of Genetic Function Approximation to Quantitative Structure-Activity Relationships and Quantitative Structure-Property Relationships
The genetic function approximation (GFA) algorithm offers a new approach to the problem of building quantitative structure… (More)
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