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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… 
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Related topics

Related topics

35 relations
Applicability domainChemometricsCombinatorial chemistryConvex hull

Broader (3)

CheminformaticsComputational chemistryMedicinal chemistry

Papers overview

Semantic Scholar uses AI to extract papers important to this topic.
Highly Cited
2016
Highly Cited
2016
Cancer Risk Prediction and Assessment in Human Cells under Synchrotron Radiations Using Quantitative Structure Activity Relationship (QSAR) and Quantitative Structure Properties Relationship (QSPR…
Editorial: In the present editorial, Quantitative Structure Activity Relationship (QSAR) and Quantitative Structure Properties… 
Highly Cited
2011
Highly Cited
2011
Improved model for fullerene C60 solubility in organic solvents based on quantum-chemical and topological descriptors
Fullerenes are sparingly soluble in many solvents. The dependence of fullerene’s solubility on molecular structure of the solvent… 
2004
2004
Particle swarm optimization and neural network application for QSAR
Summary form only given. A successful approach to building QSAR models was proposed by other researchers. It uses binary particle… 
Highly Cited
2003
Highly Cited
2003
Support vector machine models in drug design: applications to drug transport processes and QSAR using simplex optimisations and variable selection
2003
2003
Introduction of Extended Topochemical Atom (ETA) Indices in the Valence Electron Mobile (VEM) Environment as Tools for QSAR/QSPR Studies #
In order to accomplish further refinement over the TAU formalism in the valence electron mobile (VEM) environment, some of the… 
Review
2002
Review
2002
Fragmental Methods in the Design of New Compounds. Applications of The Advanced Algorithm Builder
Fragmental methods (FMs) have great potential in many practical areas related to the design of new lead compounds. Advanced… 
Highly Cited
1999
Highly Cited
1999
A New Efficient Approach for Variable Selection Based on Multiregression: Prediction of Gas Chromatographic Retention Times and Response Factors
The selection of the most relevant variable is a frequent problem in the analysis of chemical data, especially now considering… 
1998
1998
General Quantitative Structure-Property Relationship Treatment of the Refractive Index of Organic Compounds
A general five parameter quantitative structure−property relationship (QSPR) model (R2 = 0.945, s = 0.0155) is described for the… 
Highly Cited
1996
Highly Cited
1996
Edge Adjacency Relationships and Molecular Topographic Descriptors. Definition and QSAR Applications
Edge adjacency relationships in molecular graphs have been used to define a new topographic index. The novel index is calculated… 
Highly Cited
1986
Highly Cited
1986
Molecular Connectivity in Structure-Activity Analysis
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