Skip to search formSkip to main contentSkip to account menu

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… 
Wikipedia (opens in a new tab)

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
2012
Highly Cited
2012
QSAR on aryl-piperazine derivatives with activity on malaria
2004
2004
Use of the DIPPR Database for Development of Quantitative Structure-Property Relationship Correlations: Heat Capacity of Solid Organic Compounds †
Two group-contribution methods have been developed to estimate heat capacities of organic solids at ambient pressure. The power… 
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… 
Highly Cited
1999
Highly Cited
1999
Development and Validation of a Novel Variable Selection Technique with Application to Multidimensional Quantitative Structure-Activity Relationship Studies
Variable selection is typically a time-consuming and ambiguous procedure in performing quantitative structure−activity… 
Highly Cited
1998
Highly Cited
1998
Design of Topological Indices. Part 10.1 Parameters Based on Electronegativity and Covalent Radius for the Computation of Molecular Graph Descriptors for Heteroatom-Containing Molecules
Two new approaches are presented for the calculation of atom and bond parameters for heteroatom-containing molecules used in… 
Highly Cited
1996
Highly Cited
1996
Prediction of Aqueous Solubility for a Diverse Set of Heteroatom-Containing Organic Compounds Using a Quantitative Structure-Property Relationship
The primary goal of a quantitative structure−property relationship (QSPR) is to identify a set of structurally based numerical… 
Highly Cited
1986
Highly Cited
1986
Molecular Connectivity in Structure-Activity Analysis
By clicking accept or continuing to use the site, you agree to the terms outlined in our Privacy Policy (opens in a new tab), Terms of Service (opens in a new tab), and Dataset License (opens in a new tab)