Reduced rank regression: with applications to quantitative structure activity relationships
Gespeichert in:
| 1. Verfasser: | |
|---|---|
| Format: | Abschlussarbeit Buch |
| Sprache: | German |
| Veröffentlicht: |
Heidelberg
Physica-Verl.
1995
|
| Schriftenreihe: | Contributions to statistics
|
| Schlagworte: | |
| Online-Zugang: | Inhaltsverzeichnis |
| Beschreibung: | X, 179 S. Illustrationen |
| ISBN: | 3790808717 |
Internformat
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| 100 | 1 | |a Schmidli, Heinz |d 1962- |e Verfasser |0 (DE-588)17287999X |4 aut | |
| 245 | 1 | 0 | |a Reduced rank regression |b with applications to quantitative structure activity relationships |c Heinz Schmidli |
| 264 | 1 | |a Heidelberg |b Physica-Verl. |c 1995 | |
| 300 | |a X, 179 S. |b Illustrationen | ||
| 336 | |b txt |2 rdacontent | ||
| 337 | |b n |2 rdamedia | ||
| 338 | |b nc |2 rdacarrier | ||
| 490 | 0 | |a Contributions to statistics | |
| 502 | |a Zugl.: Basel, Univ., Diss., 1994 u.d.T.: Schmidli, Heinz: Reduced rank regression for the search of quantitative structure-activity relationships | ||
| 650 | 7 | |a Rangcorrelatie |2 gtt | |
| 650 | 4 | |a Bayesian statistical decision theory | |
| 650 | 4 | |a Multivariate analysis | |
| 650 | 4 | |a QSAR (Biochemistry) | |
| 650 | 4 | |a Regression analysis | |
| 650 | 0 | 7 | |a Reduzierter Rang |0 (DE-588)4388839-2 |2 gnd |9 rswk-swf |
| 650 | 0 | 7 | |a Multivariate Analyse |0 (DE-588)4040708-1 |2 gnd |9 rswk-swf |
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| 943 | 1 | |a oai:aleph.bib-bvb.de:BVB01-006791291 | |
Datensatz im Suchindex
| _version_ | 1812966182998769664 |
|---|---|
| adam_text |
CONTENTS
INTRODUCTION
.
1
1.
QUANTITATIVE
STRUCTURE
ACTIVITY
RELATIONSHIPS
(QSAR)
5
1.1.
INTRODUCTION
.
5
1.2.
MODIFICATION
OF
SUBSTANCES
.
6
1.3.
PHYSICO-CHEMICAL
DESCRIPTORS
.
7
1.4.
BIOLOGICAL
DESCRIPTORS
.
8
1.5.
PREDICTION
MODEL
.
9
1.6.
THE
DEVELOPMENT
OF
AN
INSECTICIDE:
AN
EXAMPLE
.
10
2.
LINEAR
MULTIVARIATE
PREDICTION
.
16
2.1.
INTRODUCTION
.
16
2.2.
MULTIVARIATE
PREDICTION
.
18
2.3.
PREDICTION
CRITERIA
.
21
23.1.
INTRODUCTION
.
21
23.2.
LOSS
FUNCTION
.
22
2.3.3.
EXPECTED
LOSS
.
24
2.3.4.
RELEVANT
PREDICTOR
SPACE
.
25
2.3.5.
ESTIMATION
OF
THE
EXPECTED
LOSS
.
25
23.5.1.
POINT
PREDICTORS
.
26
23.5.2.
DENSITY
PREDICTORS
.
29
2.4.
EXPLORATORY
GRAPHICAL
METHODS
.
30
2.5.
METHOD
AND
VARIABLE
SELECTION
.
33
23.1.
INTRODUCTION
.
33
23.2.
METHOD
SELECTION
.
34
233.
VARIABLE
SELECTION
.
35
2.6.
ASSESSMENT
OF
THE
GOODNESS
OF
PREDICTION
OF
THE
SELECTED
MODEL
36
VIII
CONTENTS
3.
HEURISTIC
MULTIVARIATE
PREDICTION
METHODS
.
38
3.1.
INTRODUCTION
.
38
3.2.
PRINCIPAL
COMPONENT
REGRESSION
.
39
3.3.
PARTIAL
LEAST
SQUARES
.
40
3.4.
DIMENSION
SELECTION
.
42
3.5.
EXAMPLE
.
43
4.
CLASSICAL
ANALYSIS
OF
REDUCED
RANK
REGRESSION
.
49
4.1.
INTRODUCTION
.
49
4.2.
QSAR
:
BIOLOGICAL
RESPONSES
.
50
4.3.
REDUCED
RANK
REGRESSION
MODELS
.
52
4.3.1.
MODEL
.
53
4.3.2.
PARAMETRIZATION
.
54
4.3.3.
REDUCED
RANK
REGRESSION
OR
MULTIVARIATE
REGRESSION
?
.
56
4.3.4.
THE
GEOMETRY
OF
REDUCED
RANK
REGRESSION
MODELS
.
57
4.3.5.
LIKELIHOOD
.
58
4.3.6.
ERROR
STRUCTURE
.
59
4.3.7.
MAXIMUM
LIKELIHOOD
ESTIMATION
OF
THE
PARAMETERS
B,
S,
P
60
4.3.8.
MAXIMUM
LIKELIHOOD
ESTIMATION
OF
THE
PARAMETER
A
.
61
4.3.8.I.
KNOWN
ERROR
COVARIANCE
MATRIX
.
61
4.3.8.2.
ERROR
COVARIANCE
MATRIX
PROPORTIONAL
TO
THE
IDENTITY
MATRIX
.
62
4.3.8.3.
UNSTRUCTURED
ERROR
COVARIANCE
MATRIX
.
62
4.3.8.4.
DIAGONAL
ERROR
COVARIANCE
MATRIX
.
63
4.3.9.
ASYMPTOTIC
DISTRIBUTION
OF
THE
PREDICTIONS
.
64
4.3.10
EXAMPLE
.
72
4.4.
EXTENSIONS
OF
THE
STANDARD
REDUCED
RANK
REGRESSION
MODEL
.
74
4.4.1.
STRUCTURED
ERROR
COVARIANCE
MATRIX
.
74
4.4.2.
LATENT
VARIABLE
MODELS
.
75
4.4.3.
NON
-
NORMAL
ERRORS,
OUTLIERS
AND
ROBUSTIFICATION
.
75
4.4.4.
NONLINEARITIES
.
76
4.4.5.
ECONOMETRIC
MODELS
.
77
4.5.
PREDICTION
CRITERIA
FOR
THE
RANK
SELECTION
OF
REDUCED
RANK
REGRESSION
MODELS
.
78
4.5.1.
LIKELIHOOD
.
78
4.5.2.
INFORMATION
CRITERION
FOR
RANK
SELECTION
.
80
4.5.2.I.
ESTIMATION
OF
THE
INFORMATION
CRITERION
.
80
4.5.2.2.
A
SIMULATION
STUDY
.
81
CONTENTS
IX
4.5.3.
MEAN
SQUARED
ERROR
OF
PREDICTION
FOR
RANK
SELECTION
.
87
4.5.3.1.
ESTIMATION
OF
THE
MEAN
SQUARED
ERROR
OF
PREDICTION
.
87
4.5.3.2.
A
SIMULATION
STUDY
.
89
4.5.4.
EXAMPLE
.
89
4.6.
VARIABLE
SELECTION
FOR
REDUCED
RANK
REGRESSION
MODELS
.
93
4.6.1.
PREDICTION
CRITERIA
FOR
VARIABLE
SELECTION
.
93
4.6.2.
A
SIMULATION
STUDY
.
94
4.6.3.
EXAMPLE
.
98
5.
BAYESIAN
ANALYSIS
OF
REDUCED
RANK
REGRESSION
.
103
5.1.
INTRODUCTION
.
103
5.2.
THE
REDUCED
RANK
REGRESSION
MODEL
.
105
5.2.1.
LIKELIHOOD
.
105
5.2.2.
PARAMETRIZATION
.
106
5.2.3.
FULL
CONDITIONAL
PRIORS
.
107
5.2.4.
FULL
CONDITIONAL
POSTERIORS
.
109
5.2.5.
STRUCTURED
ERROR
COVARIANCE
MATRIX
.
110
5.2.6.
PREDICTIVE
DISTRIBUTION
.
ILL
5.2.7.
RANK
DETERMINATION
.
113
5.3.
MARKOV
CHAIN
MONTE
CARLO
METHODS
.
113
5.3.1.
GIBBS
SAMPLING
OF
THE
POSTERIOR
DISTRIBUTION
.
113
5.3.2.
GIBBS
SAMPLING
OF
THE
PREDICTIVE
DISTRIBUTION
.
116
5.4.
EXAMPLE
.
117
6.
CASE
STUDIES
.
128
6.1.
VOLTAREN
:
AN
ANTI-INFLAMMATORY
DRUG
.
128
6.1.1.
DATA
.
128
6.1.2.
ANALYSIS
.
133
6.2.
DEVELOPMENT
OF
A
HERBICIDE
.
141
6.2.1.
DATA
.
141
62.2.
ANALYSIS
.
143
7.
DISCUSSION
.
152
APPENDIX
.
155
A.1
INTRODUCTION
.
155
A.2
MULTIVARIATE
REGRESSION
MR
.
155
A.3
PRINCIPAL
COMPONENT
ANALYSIS
PCA
.
156
X
CONTENTS
A.4
PARTIAL
LEAST
SQUARES
PLS
.
157
A.5
CANONICAL
CORRELATION
ANALYSIS
CCA
.
159
A.6
REDUCED
RANK
REGRESSION
WITH
DIAGONAL
ERROR
COVARIANCE
MATRIX
RRR
.
160
A.7
REDUNDANCY
ANALYSIS
RDA
.
161
A.8
SOFTWARE
.
162
A.9
MATRIX
ALGEBRA
DEFINITIONS
.
163
A.10
MULTIVARIATE
DISTRIBUTIONS
.
164
REFERENCES
.
167
MAIN NOTATIONS
AND
ABBREVIATIONS
.
175
SUBJECT
INDEX
.
177 |
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| genre_facet | Hochschulschrift |
| id | DE-604.BV010218810 |
| illustrated | Illustrated |
| indexdate | 2024-10-15T08:01:24Z |
| institution | BVB |
| isbn | 3790808717 |
| language | German |
| oai_aleph_id | oai:aleph.bib-bvb.de:BVB01-006791291 |
| oclc_num | 33598229 |
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| owner_facet | DE-19 DE-BY-UBM DE-384 DE-739 DE-N2 DE-12 DE-521 DE-188 |
| physical | X, 179 S. Illustrationen |
| publishDate | 1995 |
| publishDateSearch | 1995 |
| publishDateSort | 1995 |
| publisher | Physica-Verl. |
| record_format | marc |
| series2 | Contributions to statistics |
| spelling | Schmidli, Heinz 1962- Verfasser (DE-588)17287999X aut Reduced rank regression with applications to quantitative structure activity relationships Heinz Schmidli Heidelberg Physica-Verl. 1995 X, 179 S. Illustrationen txt rdacontent n rdamedia nc rdacarrier Contributions to statistics Zugl.: Basel, Univ., Diss., 1994 u.d.T.: Schmidli, Heinz: Reduced rank regression for the search of quantitative structure-activity relationships Rangcorrelatie gtt Bayesian statistical decision theory Multivariate analysis QSAR (Biochemistry) Regression analysis Reduzierter Rang (DE-588)4388839-2 gnd rswk-swf Multivariate Analyse (DE-588)4040708-1 gnd rswk-swf Regressionsmodell (DE-588)4127980-3 gnd rswk-swf (DE-588)4113937-9 Hochschulschrift gnd-content Regressionsmodell (DE-588)4127980-3 s Reduzierter Rang (DE-588)4388839-2 s Multivariate Analyse (DE-588)4040708-1 s DE-604 DNB Datenaustausch application/pdf http://bvbr.bib-bvb.de:8991/F?func=service&doc_library=BVB01&local_base=BVB01&doc_number=006791291&sequence=000001&line_number=0001&func_code=DB_RECORDS&service_type=MEDIA Inhaltsverzeichnis |
| spellingShingle | Schmidli, Heinz 1962- Reduced rank regression with applications to quantitative structure activity relationships Rangcorrelatie gtt Bayesian statistical decision theory Multivariate analysis QSAR (Biochemistry) Regression analysis Reduzierter Rang (DE-588)4388839-2 gnd Multivariate Analyse (DE-588)4040708-1 gnd Regressionsmodell (DE-588)4127980-3 gnd |
| subject_GND | (DE-588)4388839-2 (DE-588)4040708-1 (DE-588)4127980-3 (DE-588)4113937-9 |
| title | Reduced rank regression with applications to quantitative structure activity relationships |
| title_auth | Reduced rank regression with applications to quantitative structure activity relationships |
| title_exact_search | Reduced rank regression with applications to quantitative structure activity relationships |
| title_full | Reduced rank regression with applications to quantitative structure activity relationships Heinz Schmidli |
| title_fullStr | Reduced rank regression with applications to quantitative structure activity relationships Heinz Schmidli |
| title_full_unstemmed | Reduced rank regression with applications to quantitative structure activity relationships Heinz Schmidli |
| title_short | Reduced rank regression |
| title_sort | reduced rank regression with applications to quantitative structure activity relationships |
| title_sub | with applications to quantitative structure activity relationships |
| topic | Rangcorrelatie gtt Bayesian statistical decision theory Multivariate analysis QSAR (Biochemistry) Regression analysis Reduzierter Rang (DE-588)4388839-2 gnd Multivariate Analyse (DE-588)4040708-1 gnd Regressionsmodell (DE-588)4127980-3 gnd |
| topic_facet | Rangcorrelatie Bayesian statistical decision theory Multivariate analysis QSAR (Biochemistry) Regression analysis Reduzierter Rang Multivariate Analyse Regressionsmodell Hochschulschrift |
| url | http://bvbr.bib-bvb.de:8991/F?func=service&doc_library=BVB01&local_base=BVB01&doc_number=006791291&sequence=000001&line_number=0001&func_code=DB_RECORDS&service_type=MEDIA |
| work_keys_str_mv | AT schmidliheinz reducedrankregressionwithapplicationstoquantitativestructureactivityrelationships |