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Quantitative structure–activity relationship
Known as:
QSAR paradox
, Quantitative structure-property relationship
, QSPR
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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 domain
Chemometrics
Combinatorial chemistry
Convex hull
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Broader (3)
Cheminformatics
Computational chemistry
Medicinal 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…
A. Heidari
2016
Corpus ID: 100576872
Editorial: In the present editorial, Quantitative Structure Activity Relationship (QSAR) and Quantitative Structure Properties…
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Highly Cited
2011
Highly Cited
2011
Improved model for fullerene C60 solubility in organic solvents based on quantum-chemical and topological descriptors
T. Petrova
,
B. Rasulev
,
A. Toropov
,
D. Leszczyńska
,
J. Leszczynski
2011
Corpus ID: 17618921
Fullerenes are sparingly soluble in many solvents. The dependence of fullerene’s solubility on molecular structure of the solvent…
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2004
2004
Particle swarm optimization and neural network application for QSAR
Zhiwei Wang
,
G. L. Durst
,
R. Eberhart
,
D. B. Boyd
,
Zina Ben-Miled
18th International Parallel and Distributed…
2004
Corpus ID: 13989413
Summary form only given. A successful approach to building QSAR models was proposed by other researchers. It uses binary particle…
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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
U. Norinder
Neurocomputing
2003
Corpus ID: 2575344
2003
2003
Introduction of Extended Topochemical Atom (ETA) Indices in the Valence Electron Mobile (VEM) Environment as Tools for QSAR/QSPR Studies #
BioChem Press
,
K. Roy
,
G. Ghosh
2003
Corpus ID: 100005963
In order to accomplish further refinement over the TAU formalism in the valence electron mobile (VEM) environment, some of the…
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Review
2002
Review
2002
Fragmental Methods in the Design of New Compounds. Applications of The Advanced Algorithm Builder
P. Japertas
,
R. Didziapetris
,
A. Petrauskas
2002
Corpus ID: 56457124
Fragmental methods (FMs) have great potential in many practical areas related to the design of new lead compounds. Advanced…
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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
Bono Lui
,
N. Trinajstic
,
S. Sild
,
M. Karelson
,
A. Katritzky
Journal of chemical information and computer…
1999
Corpus ID: 15112640
The selection of the most relevant variable is a frequent problem in the analysis of chemical data, especially now considering…
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1998
1998
General Quantitative Structure-Property Relationship Treatment of the Refractive Index of Organic Compounds
A. Katritzky
,
S. Sild
,
M. Karelson
Journal of chemical information and computer…
1998
Corpus ID: 6488347
A general five parameter quantitative structure−property relationship (QSPR) model (R2 = 0.945, s = 0.0155) is described for the…
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Highly Cited
1996
Highly Cited
1996
Edge Adjacency Relationships and Molecular Topographic Descriptors. Definition and QSAR Applications
Ernesto Estrada
,
Alain Ramírez
Journal of chemical information and computer…
1996
Corpus ID: 20502296
Edge adjacency relationships in molecular graphs have been used to define a new topographic index. The novel index is calculated…
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Highly Cited
1986
Highly Cited
1986
Molecular Connectivity in Structure-Activity Analysis
L. Kier
,
Lowell H. Hall
,
Lemont B. Lemont Burwell
1986
Corpus ID: 94631384
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