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QSAR

Quantitative Structure Activity Relationship.

 

QSAR - quantitative structure-activity relationship - is a method to correlate the chemical structure of a molecule with its chemical, physical, pharmaceutical, or biological etc. effect.

Using QSAR developed methods are used particularly in chemo computer science, drug discovery and to assess the biological activity of chemical compounds, but also for toxicological and ecotoxicological assessments of individual chemicals within the meaning of risk management (for example in the REACh Regulation of Euopean Union).

One of the first applications of quantitative structure-activity relationship was the predicting of boiling points and pKa values of organic compounds.

Mathematical models - usually implemented in the form of computer programs - are referred to as QSAR models, which use calculations based on the chemical structure to predict the physical-chemical properties, the biological properties and statements about the fate of substances in the environment.

The following directory lists online available information and sources for quantitative structure-activity relationships.



Content, Topics





Lecture Notes, Tutorials


3D QSAR Methods
Lecture notes - Format: PDF

Current Modeling Methods Used in QSAR/QSPR
Ebook. Wiley - Format: PDF

Nonlinear QSAR and 3D QSAR
Lecture notes. University of Heidelberg - Format: PDF

QSAR
Lecture notes: quantitative structure-activity relationship models - Format: PDF

QSAR
Lecture notes. University of Insubria, Italy - Format: PDF

QSAR Methodology
An introduction - Format: PDF

QSAR Parameters
Lecture notes. University of Heidelberg - Format: PDF

QSAR, QSPR
Statistics, correlation, similarity and descriptors - Format: PDF

Quantitative Structure-Activity and Relationships
A proctical overview - Format: PDF

Statistical concepts in QSAR
Lecture notes - Format: PDF

Validation and Predictivity of QSAR Models
Lecture notes. University of Heidelberg - Format: PDF



Special Information


CoMFA Models
Adding Chemical Information to CoMFA Models with Alternative 3D QSAR Fields. Wiley - Format: PDF

Kernel Methods
... for QSAR and Virtual Screening - Format: PDF

Pesticides
Quantitative structure-activity relationships (QSAR) and pesticides - Format: PDF

QSAR and 3D QSAR in Drug Design I
Methodology - Format: PDF

QSAR and 3D QSAR in Drug Design II
Applications and problems - Format: PDF

QSAR Project
To facilitate practical application of (Q)SAR approaches in regulatory contexts by governments and industry and to improve their regulatory acceptance, the OECD (Q)SAR project has developed various outcomes such as the principles for the validation of (Q)SAR models, guidance documents as well as the QSAR Toolbox. OECD



Historical Facts and Documents


History
... of Quantitative Structure-Activity Relationships. Wiley - Format: PDF



Data and Databases


Danish (Q)SAR Database
... Includes estimates from more than 200 (Q)SARs from free and commercial platforms and related to physicochemical properties, ecotoxicity, environmental fate, ADME and toxicity



Software and Tools


3D-QSAR
Simplify Drug Design

AutoQSAR
Automated creation and application of predictive QSAR models following best practices

CODESSA™
... is an advanced, fully featured Quantitative Structure/Activity Relationship (QSAR) program that ties information from AMPAC™ and other Quantum Mechanics programs with experimental data. Semichem, USA

CORAL-QSAR/QSPR
QSPR/QSAR analysis for substances represented by Simplified Molecular Input-Line Entry System (SMILES) by the Monte Carlo method

QSAR Application Toolbox
... is a software application intended to be used by governments, chemical industry and other stakeholders in filling gaps in (eco)toxicity data needed for assessing the hazards of chemicals. The Toolbox incorporates information and tools from various sources into a logical workflow. Crucial to this workflow is grouping chemicals into chemical categories. QECD

QSAR Toolbox
The QSAR Toolbox is a software intended to be used by governments, the chemical industry and other stakeholders to fill gaps in (eco-)toxicity data needed for assessing the hazards of chemicals

QSAR4U
Chemoinformatics tools: this web-site was created to share some developments in chemoinformatics tools which can be useful for chemoinformaticians as well as for medicinal chemists and other specialists

Software list
... from Laboratory of Environmental Chemoinformatics

Toxicity Estimation Software Tool (TEST)
... was developed to allow users to easily estimate the toxicity of chemicals using Quantitative Structure Activity Relationships (QSARs) methodologies

VEGA QSAR
You can easily execute all the models on your local machine



Journals


QSAR & Combinatorial Science
... is the international forum for high-quality results on all aspects of computer-assisted methods and combinatorial techniques including cheminformatics, bioinformatics, chemometrics, virtual screening, and molecular modeling. Wiley-Interscience

SAR and QSAR in Environmental Research
... is an international journal welcoming papers on the fundamental and practical aspects of the structure-activity and structure-property relationships in the fields of environmental science, agrochemistry, toxicology, pharmacology and applied chemistry. Taylor & Francis, UK



Research facilities and departments


Italy
QSAR research unit. University of Insubria



Organisations


Cheminformatics and QSAR Society
... of scientists who are involved in Cheminformatics, and/or investigate quantitative structure-activity relationships in medicinal, agricultural, or environmental chemistry

 


Last update: 02.11.2022



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