Quantitative structure–activity relationship

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Application

Boiling points Family Chemical compounds Organic chemistry Correlations

29 related topics

Types

LogP Chemical fragment methods Force field Crystallography Superimposition

17 related topics

Modeling

Partial least squares Inducing Feature selection Data mining Decision trees

11 related topics

SAR and the SAR paradox

Hypotheses SAR Reaction Biotransformation Solubility

10 related topics

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Overview

Regression Regression analysis
Response variable
Nanoscale
Molecular descriptors Molecular descriptor
Biological activity
Chemical structures Chemical structure
Predict Predictive inference
Biodegradability
Mathematical model
Model error Model error?action=edit&redlink=1
Bias Bias of an estimator

SAR and the SAR paradox

Hypotheses
SAR Structure–activity relationship
Reaction Chemical reaction
Biotransformation
Solubility
Bioisosterism
Trends Trend estimation
Hypotheses Hypothesis
Finite Finite set
Overfitting

Types

LogP Partition coefficient
Chemical fragment methods Group contribution method
Force field Force field (chemistry)
Crystallography
Superimposition
Lennard-Jones potential
Partial least squares regression
Feature extraction
Dimensionality reduction
Machine learning
Support vector machines Support vector machine
Multiple-instance learning
Half sandwich compounds Half sandwich compound
SMILES Simplified Molecular Input Line Entry Specification
Q-RASAR
Jadavpur University
ARKA descriptors in QSAR

Modeling

Partial least squares
Inducing Inductive reasoning
Feature selection
Data mining
Decision trees Decision tree
Artificial neural networks Artificial neural network
Molecule mining
Structured data mining
Maximum common subgraph Maximum common subgraph isomorphism problem
Graph kernels Graph kernel
Matched molecular pair analysis

Evaluation of the quality of QSAR models

Models Statistical model
Molecular structure Molecular geometry
Properties Molecular property
Risk assessment
Drug discovery
Lead optimization Drug development
Cross-validation Iterative cross-validation (statistics)?action=edit&redlink=1
Applicability domain

Application

Boiling points Boiling point
Family Chemical classification
Chemical compounds Chemical compound
Organic chemistry
Correlations Correlation
Alkanes
Higher alkanes
Hammett equation
Taft equation
PKa prediction Acid dissociation constant
Assays Assay
Signal transduction
Metabolic pathways Metabolic pathway
Targets Biological target
Toxicity
Druglikeness
Lipinski's Rule of Five
Enzyme
Receptor Receptor (biochemistry)
Structural domains Structural domain
Site-directed mutagenesis
MVUE Minimum-variance unbiased estimator
Coding Coding (social sciences)
Learning
Risk management
European Union
REACH Registration, Evaluation, Authorisation and Restriction of Chemicals
Convex hull
Extrapolation

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