QSAR Index
A
- Adding, CoMSIA column
- Alignment
- CoMFA
- database on a template
- rule
- Analyze
- QSAR
- Analyzing the CoMSIA models
- Attach
- QSAR Analysis
- AUTOCOMFA
B
- Batch submission
- QSAR ANALYSIS
- Best line graph
- Bibliography
- QSAR
- Bootstrapping
- diagram
- Box
- in QSAR region
C
- CHARGE
- TAILOR
- Cluster
- hierarchical
- command format
- dialog boxes
- theory
- tutorial
- Jarvis-Patrick
- command format
- dialog box
- TAILOR
- theory
- Reciprocal Nearest Neighbor
- command format
- theory
- TAILOR
- Coefficient plot
- Column
- adding CoMSIA
- CoMFA
- adding column
- alignment rule
- auto_region
- TAILOR
- contouring fields
- diagram
- dialog boxes
- column definition
- region
- view CoMFA
- view eva
- examination of results
- field
- hints
- PLS run
- prediction
- preparation
- probe atom
- region
- region focusing
- command format
- dialog box
- scatter plot
- table building
- TAILOR
- theory
- tutorials
- introduction
- unique compounds
- use of results
- Command
- descriptions
- QSAR
- Components
- in PLS
- optimal number
- CoMSIA
- adding a column
- analyzing the models
- creating the column
- field descriptions
- interface
- summary
- TAILOR
- theory
- tutorial
- viewing results
- Confidence limits
- Confirming predictive power of the model
- Conformer
- column
- dialog box
- tutorial
- CONTOUR
- TAILOR
- Contour
- details
- specifications
- Contour graph
- QSAR
- Contouring CoMFA fields
- Cooman plot
- Creating
- CoMSIA columns
- QSAR models using CoMSIA descriptors
- Crossvalidation
- diagram
- group membership
- negative values
- number of groups
- prediction
- theory
- with PLS
D
- DATABASE
- aligning on a template
- dialog box
- tutorial
- MATCH_ALIGN
- dialog box
- Dendrogram
- graph
- theory
- Details
- contour
- Dialog boxes
- QSAR and CoMFA
- Distance graph (QSAR)
- DYNAMICS
- TAILOR
- GRAPHS
E
- ED50, definition
- Eigenvalues graph
- Eigenvectors
- EVA
- adding column
- command
- dialog boxes
- column definition
- theory
- EXAMINE
- TAILOR
- Explanatory properties
- Extrapolation in QSAR
F
- Factor analysis
- algorithm
- benzene coordinates
- benzene rotation example
- command entry
- communality
- dialog box
- eigenvalues
- graphs
- eigenvalues
- loadings
- original data
- scores
- quartimax rotation
- rotation of axes
- TAILOR
- theory
- varimax rotation
- Field
- CoMFA
- general meaning
- graph
- in QSAR region
- retrieve
- type
- Field descriptions
- Field fit
- in CoMFA
- TAILOR
- template
- theory
- Files created
- QSAR
- analysis
- AUTOCOMFA
- CoMFA
- field
- F-ratio, definition
G
- Graphs
- coefficient plot
- CoMFA fields
- CoMSIA fields
- Cooman plot
- dendrogram
- diagram
- distance
- eigenvalues
- eva
- factor analysis
- grid
- loadings
- menu interface
- original data
- factor analysis
- hierarchical clustering
- PLS
- SIMCA
- power
- predicted versus actual
- principal components analysis
- example
- QQ plot
- QSAR analysis
- scatter
- in PLS
- score
- SIMCA
- TAILOR
- TAILOR EXAMINE
- Grid
- in graphs
- QSAR region
H
- Hierarchical clustering
- algorithmic description
- column property values
- command format
- definition
- dialog box
- analysis
- appending cluster column
- graphs
- dendrogram
- original data
- TAILOR
- tutorial
I
- IC50, definition
- Interface
J
- Jarvis-Patrick clustering
- command format
- dialog box
- TAILOR
- theory
L
- LATTICE
- in QSAR region
- LD50, definition
- License requirements
- Line graph
- LIST
- QSAR ANALYSIS
- Loadings graph
- Logarithmic transform
- Logit transformation
- diagram
- theory
M
- MATCH
- aligning database on a template
- Memory
- freeing after QSAR analysis
- Menubar interface
- database alignment
- Molecular Spreadsheet
- QSAR dialog boxes
- QSAR dialog boxes
- MO plots
- use in QSAR CoMFA
- MODE
- QSAR
- Model
- QSAR
- Molecular Fields
- Molecular Spreadsheet
- QSAR dialog boxes
- CoMFA column definition
- CoMFA region
- EVA column definition
- hierarchical clustering
- PLS analysis
- region focusing
- SIMCA analysis
- view comfa
- view eva
- Multiple regression
- diagram
- terminology
- versus PLS
- Multivariate analyses
N
- NIPALS
O
- Optimal number of components
- Optimize
- QSAR
- command format
- dialog box
- tutorial
- Original data graph
- factor graphs
- hierarchical graphs
- PLS graphs
- SIMCA graphs
- Outlier
- detecting in data
- detecting in PLS analysis
P
- Partial Least Squares
- algorithmic description
- column filtering
- CoMFA run
- command format
- diagram
- dialog boxes
- graphs
- coefficients
- original data
- predicted versus actual
- QQ plot
- residual
- scatter with line
- increasing speed
- labeled output
- latent variables
- minimum sigma
- SAMPLS
- command
- in dialog box
- theory
- tutorial
- TAILOR
- terminology
- text output
- example
- theory
- Tripos implementation
- versus multiple regression
- PCA (see Principal Components Analysis)
-
- Power graph (QSAR)
- Predicted versus actual graph
- Prediction
- CoMFA
- crossvalidation
- QSAR
- Predictive r2
- PRESS, in crossvalidation
- Principal Components Analysis
- command format
- graphs
- example
- theory
- tutorial
- Principal Components Regression
- Prob. of R2=0, description
- Project history
Q
- QQ plot
- QSAR
- about SYBYL/QSAR
- accessing commands
- ANALYSIS
- ATTACH
- BATCH
- DELETE
- DIRECTORY
- DO
- FACTOR
- HIERARCHICAL
- JARVIS-PATRICK
- PLS
- RNN
- SIMCA
- factor analysis
- FREE
- GRAPH
- hierarchical clustering
- Jarvis-Patrick clustering
- LIST
- Partial Least Squares
- command format
- PLS
- TAILOR
- PREDICT
- Reciprocal Nearest Neighbor clustering
- REDO
- RENAME
- RSQUARED_PREDICT
- SELECT
- TAILOR
- FACTOR
- hierarchical cluster
- SIMCA
- analysis
- AUTOCOMFA
- COMFA
- ALIGNMENT
- FIELD
- REGION
- TAILOR
- CoMSIA
- definition
- dendrogram
- dialog boxes
- appending hierarchical cluster column
- CoMFA column definition
- CoMFA region
- EVA column definition
- factor analysis
- hierarchical clustering
- Jarvis-Patrick clustering
- PLS analysis
- region focussing
- SIMCA analysis
- view CoMFA
- view eva
- ENDMODE
- EVA
- EXTRACT
- GRAPH
- LIST
- SHOW
- theory
- fixed problems
- general equation
- known limitations
- modifications
- new functionality
- OPTIMIZE
- command format
- dialog box
- tutorial
- PLS theory
- predictions
- References
- RESIDUALS
- TABLE
- diagram
- TAILOR
- EXAMINE
- FACTOR
- GRAPHS
- QSAR_ANALYSIS
- SIMCA
- TABLE
- techniques
- theory
- CoMFA
- crossvalidation
- factor analysis
- hierarchical clustering
- Partial Least Squares
- SIMCA analysis
- QSAR, creating models
-
- Quartimax rotation
- factor analysis
R
- r2, definition
- Reciprocal Nearest Neighbor clustering
- command format
- theory
- References
- QSAR
- Region (QSAR)
- Region focusing
- command format
- dialog box
- Regression
- Residual
- appending to table
- definition
- plot
- Row
- QSAR
- RULER
- use in QSAR
S
- s, definition
- SAMPLS
- command format
- in PLS dialog box
- theory
- tutorial
- Scatter graph
- in PLS
- QSAR
- Scores graph
- SEARCH
- TAILOR
- GRAPHS
- Selector
- TAILOR
- Signal and noise
- SIMCA
- dialog box
- graphs
- Cooman plot
- distance
- original data
- power
- TAILOR
- theory
- Special characters
- exclamation point
- table
- Statistical analysis
- SUB1V spreadsheet
- SYBYL/Advanced CoMFA
- conformer column
- database align
- dialog boxes
- QSAR optimize
- region focusing
- tutorials
- SYBYL/QSAR
- dialog boxes
- QSAR command
- theory
- tutorials
T
- TABLE
- TAILOR
- TAILOR
- SET
- AUTO_REGION
- CHARGE
- COMFA
- COMSIA
- CONTOUR
- EXAMINE
- FACTOR
- FIELD_FIT
- GRAPHS
- HIER
- JARVIS
- PLS
- QSAR_ANALYSIS
- SELECTOR
- SIMCA
- TABLE
- VIEW_COMFA
- Target property
- expressing data
- extrapolation
- prediction
- Template
- aligning database
- dialog box
- Theory
- Training set for prediction
- Tutorial
- Tutorials
- Advanced CoMFA
- clustering methods
- CoMFA
- conformer columns
- database alignment and field classes
- hierarchical analysis
- hierarchical cluster
- optimizing QSAR
- Principal Components Analysis
- QSAR
- SAMPLS
V
- Validation method in QSAR
- Varimax rotation, factor analysis
- VIEW_COMFA, tailor variable
- Viewing
- CoMSIA results
Copyright © 1999, Tripos Inc. All rights
reserved.
