Computer-aided drug design: QSAR, molecular docking, virtual screening, homology and pharmacophore modeling
Gespeichert in:
| Hauptverfasser: | , , , |
|---|---|
| Format: | Buch |
| Sprache: | English |
| Veröffentlicht: |
Berlin ; Boston
De Gruyter
[2024]
|
| Schriftenreihe: | De Gruyter graduate
|
| Schlagworte: | |
| Online-Zugang: | https://www.degruyter.com/isbn/9783111434742 Inhaltsverzeichnis Inhaltsverzeichnis |
| Beschreibung: | XII, 339 Seiten Illustrationen, Diagramme 24 cm x 17 cm, 606 g |
| ISBN: | 9783111434742 3111434745 |
Internformat
MARC
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| 003 | DE-604 | ||
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| 015 | |a 24,N13 |2 dnb | ||
| 016 | 7 | |a 1324073551 |2 DE-101 | |
| 020 | |a 9783111434742 |c pbk : EUR 69.95 (DE) (freier Preis), EUR 69.95 (AT) (freier Preis) |9 978-3-11-143474-2 | ||
| 020 | |a 3111434745 |9 3-11-143474-5 | ||
| 024 | 3 | |a 9783111434742 | |
| 035 | |a (OCoLC)1458959286 | ||
| 035 | |a (DE-599)DNB1324073551 | ||
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| 084 | |8 1\p |a 540 |2 23sdnb | ||
| 100 | 1 | |a Thakur, Aman |e Verfasser |4 aut | |
| 245 | 1 | 0 | |a Computer-aided drug design |b QSAR, molecular docking, virtual screening, homology and pharmacophore modeling |c Aman Thakur, Vineet Mehta, Priyanka Nagu and Kiran Goutam |
| 264 | 1 | |a Berlin ; Boston |b De Gruyter |c [2024] | |
| 300 | |a XII, 339 Seiten |b Illustrationen, Diagramme |c 24 cm x 17 cm, 606 g | ||
| 336 | |b txt |2 rdacontent | ||
| 337 | |b n |2 rdamedia | ||
| 338 | |b nc |2 rdacarrier | ||
| 490 | 0 | |a De Gruyter graduate | |
| 650 | 0 | 7 | |a Computerunterstütztes Verfahren |0 (DE-588)4139030-1 |2 gnd |9 rswk-swf |
| 650 | 0 | 7 | |a Arzneimitteldesign |0 (DE-588)4278218-1 |2 gnd |9 rswk-swf |
| 653 | |a Arzneistoff | ||
| 653 | |a Biochmie | ||
| 653 | |a Wirkstoffdesign | ||
| 653 | |a Medicinal Chemistry | ||
| 653 | |a Bioinformatics | ||
| 653 | |a Drug Discovery | ||
| 653 | |a Artificial Inteligence. | ||
| 653 | |a TB: Textbook | ||
| 653 | |a Arzneistoff; Biochmie; Wirkstoffdesign | ||
| 653 | |a Medicinal Chemistry; Bioinformatics; Drug Discovery; Artificial Inteligence. | ||
| 689 | 0 | 0 | |a Arzneimitteldesign |0 (DE-588)4278218-1 |D s |
| 689 | 0 | 1 | |a Computerunterstütztes Verfahren |0 (DE-588)4139030-1 |D s |
| 689 | 0 | |5 DE-604 | |
| 700 | 1 | |a Mehta, Vineet |e Verfasser |4 aut | |
| 700 | 1 | |a Nagu, Priyanka |e Verfasser |4 aut | |
| 700 | 1 | |a Goutam, Kiran |e Verfasser |4 aut | |
| 710 | 2 | |a Walter de Gruyter GmbH & Co. KG |0 (DE-588)10095502-2 |4 pbl | |
| 776 | 0 | 8 | |i Erscheint auch als |n Online-Ausgabe, EPUB |z 978-3-11-143487-2 |
| 776 | 0 | 8 | |i Erscheint auch als |n Online-Ausgabe, PDF |z 978-3-11-143485-8 |
| 856 | 4 | 2 | |m X:MVB |u https://www.degruyter.com/isbn/9783111434742 |
| 856 | 4 | 2 | |m B:DE-101 |q application/pdf |u https://d-nb.info/1324073551/04 |3 Inhaltsverzeichnis |
| 856 | 4 | 2 | |m DNB Datenaustausch |q application/pdf |u http://bvbr.bib-bvb.de:8991/F?func=service&doc_library=BVB01&local_base=BVB01&doc_number=035200877&sequence=000001&line_number=0001&func_code=DB_RECORDS&service_type=MEDIA |3 Inhaltsverzeichnis |
| 883 | 1 | |8 1\p |a vlb |d 20240321 |q DE-101 |u https://d-nb.info/provenance/plan#vlb | |
| 943 | 1 | |a oai:aleph.bib-bvb.de:BVB01-035200877 | |
Datensatz im Suchindex
| _version_ | 1822120257835237376 |
|---|---|
| adam_text |
CONTENTS
ACKNOWLEDGMENTS
-
V
CHAPTER
1
INTRODUCTION
TO
COMPUTER-AIDED
DRUG
DESIGN
(CADD)
-
1
1.1
1.2
1.2.1
1.2.2
1.2.3
1.3
1.3.1
1.3.2
1.4
1.5
1.5.1
1.5.2
INTRODUCTION
-
-
1
DRUG
DISCOVERY
PROCESS
-
2
DISCOVERY
AND
DEVELOPMENT
PHASE
-
2
PRECLINICAL
STUDIES
----
2
CLINICAL
TRIALS
----
4
COMPUTER-AIDED
DRUG
DESIGN
(CADD)
----
6
STRUCTURE-BASED
DRUG
DESIGNING
(SBDD)
-
6
LIGAND-BASED
DRUG
DESIGNING
(LBDD)----
6
HISTORICAL
PERSPECTIVE
OF
CADD
----
8
APPLICATIONS
OF
CADD
IN
THE
DRUG
DISCOVERY
PROCESS
-
10
DRAWING
MOLECULAR
STRUCTURES
AND
ENERGY
MINIMIZATION
----
10
PERFORMING
MOLECULAR
DOCKING
FOR
STUDYING
THE
LIGAND-PROTEIN
INTERACTION
-
10
1.5.3
1.5.4
1.5.5
1.5.6
1.5.7
1.5.8
2D-QSAR
MODELING
FOR
THE
DEVELOPMENT
OF
LEADS
-
11
3D-QSAR
MODELING
----
12
HOMOLOGY
MODELING
-
12
PHARMACOPHORE
MODELING
AND
VIRTUAL
SCREENING
-
12
MOLECULAR
DYNAMICS
SIMULATION
-
12
PREDICTION
OF
ABSORPTION,
DISTRIBUTION,
METABOLISM,
EXCRETION,
AND
TOXICITY
(ADMET)
PARAMETERS
----
13
REFERENCES
-
14
CHAPTER
2
QUANTITATIVE
STRUCTURE-ACTIVITY
RELATIONSHIP
-
17
2.1
2.2
2.2.1
2.2.2
QUANTITATIVE
STRUCTURE-ACTIVITY
RELATIONSHIP
(QSAR)
-
17
CLASSIFICATION
OF
QSAR
METHODOLOGIES
-----
19
BASED
ON
THE
DIMENSIONS
OF
DESCRIPTORS
USED
IN
THE
QSAR
MODEL
-
19
BASED
ON
THE
CHEMOMETRIC
TECHNIQUES
EMPLOYED
FOR
QSAR
MODEL
GENERATION
-
24
2.2.3
2.3
BASED
ON
THE
ACTIVITY
TO
BE
CORRELATED
IN
THE
QSAR
MODEL
-
26
HISTORY
AND
DEVELOPMENT
OF
QSAR
-
26
REFERENCES
-
31
VIII
-
CONTENTS
CHAPTER
3
PHYSICOCHEMICAL
PARAMETERS
AND
QSAR
-
34
3.1
3.1.1
3.1.2
3.1.3
PHYSICOCHEMICAL
PARAMETERS
AND
QSAR
-
34
LIPOPHILICITY
PARAMETERS
----
35
ELECTRONIC
PARAMETERS
----
40
STERIC
PARAMETERS
-
45
REFERENCES
----
50
CHAPTER
4
QUANTITATIVE
MODELS
IN
QSAR
-
S3
4.1
4.2
4.2.1
4.3
4.3.1
4.4
4.4.1
4.4.2
4.5
4.5.1
4.5.2
4.5.3
INTRODUCTION
----
53
HANSCH
ANALYSIS
-
54
IMPORTANCE
OF
HANSCH
ANALYSIS
IN
DRUG
DISCOVERY
-
58
CRAIG
PLOT
-
59
IMPORTANCE
OF
CRAIG
PLOT
IN
DRUG
DISCOVERY
-
60
TOPLISS
SCHEME
-
61
TOPLISS
SCHEME
I
-
62
TOPLISS
SCHEME
II
----
65
FREE-WILSON
ANALYSIS
-
68
THE
CLASSICAL
FREE-WILSON
MODEL
-
68
THE
FUJITA-BAN
MODEL
(MODIFIED
CLASSICAL
FREE-WILSON
MODEL)
-
71
THE
RELATIONSHIP
BETWEEN
FREE-WILSON
ANALYSIS
(FWA)
AND
HANSCH
ANALYSIS
(MIXED
APPROACH)
-
72
4.6
4.6.1
4.7
DEVELOPMENT
OF
A
2D-QSAR
MODEL
----
74
TOPOLOGICAL
DESCRIPTORS
-
74
DERIVING
A
2D-QSAR
MODEL
----
76
REFERENCES
-
78
CHAPTER
5
3D-QSAR
IN
DRUG
DESIGNING
-
80
5.1
5.2
5.3
5.3.1
INTRODUCTION
----
80
BASIC
ASSUMPTIONS
IN
3D-QSAR
MODELING
----
81
CLASSIFICATION
OF
3D-QSAR
METHODOLOGY
----
82
BASED
ON
THE
CHEMOMETRIC
TECHNIQUE
USED
IN
THE
DEVELOPMENT
OF
THE
QSAR
EQUATION
----
82
5.3.2
5.3.3
5.4
5.4.1
5.5
5.6
5.7
BASED
ON
THE
CRITERION
OF
ALIGNMENT
-
83
BASED
ON
THE
MOLECULAR
MODELING
TECHNIQUE
-
83
COMPARATIVE
MOLECULAR
FIELD
ANALYSIS
(COMFA)
-
83
METHODOLOGY
OF
COMFA----
84
ADVANTAGES
OF
THE
COMFA
MODEL
-
94
LIMITATIONS
OF
THE
COMFA
MODEL
----
95
COMPARATIVE
MOLECULAR
SIMILAR
INDICES
ANALYSIS
(COMSIA)
-
96
CONTENTS
-
IX
5.8
5.9
5.10
ADVANTAGES
OF
THE
COMSIA
MODEL
----
97
LIMITATIONS
OF
THE
COMSIA
MODEL
-----98
OTHER
3D-QSAR
APPROACHES
-----99
REFERENCES
-
103
CHAPTER
6
STATISTICAL
APPROACHES
USED
IN
THE
QSAR
-
105
6.1
6.2
6.2.1
6.2.2
6.3
6.3.1
6.3.2
6.3.3
6.3.4
INTRODUCTION
----
105
LINEAR
REGRESSION
ANALYSIS
-
106
SIMPLE
LINEAR
REGRESSION
(SLR)
-
106
MULTIPLE
LINEAR
REGRESSION
(MLR)
-
112
MULTIVARIATE
DATA
ANALYSIS
(MVDA)
----
118
PRINCIPAL
COMPONENT
ANALYSIS
(PCA)
-
118
PARTIAL
LEAST
SQUARE
(PLS)
ANALYSIS
-
122
GENETIC
FUNCTION
APPROXIMATION
(GFA)
----
127
PATTERN
RECOGNITION
OR
MULTIVARIATE
DATA
CLASSIFICATION
PROCEDURES
OR
CLUSTER
ANALYSIS
----
128
6.4
6.4.1
6.4.2
STATISTICAL
PARAMETERS
FOR
THE
VALIDATION
OF
THE
QSAR
MODELS
-
133
INTERNAL
VALIDATION
PARAMETERS
FOR
THE
QSAR
MODEL
-
133
EXTERNAL
VALIDATION
OF
THE
QSAR
MODEL
-
135
REFERENCES
-
136
CHAPTER
7
MOLECULAR
AND
QUANTUM
MECHANICS
IN
DRUG
DESIGNING
-
139
7.1
7.2
7.2.1
7.2.2
7.2.3
7.2.4
7.2.5
7.3
7.3.1
7.3.2
7.3.3
INTRODUCTION
----
139
MOLECULAR
MECHANICS
(MM)
IN
DRUG
DESIGN
-
140
STRETCHING
AND
BENDING
ENERGY
-
141
TORSION
ENERGY
----
142
NONBONDING
ENERGY
TERMS
-
143
CROSS-BONDING
ENERGY
TERMS
-
145
CONCEPT
OF
FORCE
FIELD
IN
MOLECULAR
MECHANICS
(MM)
-
145
QUANTUM
MECHANICS
(QM)
IN
DRUG
DESIGNING
-
147
AB
INITIO
METHODS
IN
THE
CADD
----
148
DENSITY
FUNCTIONAL
THEORY
(DFT)
IN
CADD
----
151
SEMIEMPIRICAL
METHODS
IN
THE
CADD
----
153
REFERENCES
-
157
CHAPTER
8
ENERGY
MINIMIZATION
TECHNIQUES
IN
MOLECULAR
MODELING
-
160
8.1
INTRODUCTION
----
160
8.2
8.3
CONCEPT
OF
THE
LOCAL
AND
GLOBAL
MINIMA
-
161
DERIVATIVE
ENERGY
MINIMIZATION
METHODS
-
163
X
-
CONTENTS
8.3.1
8.3.2
8.4
8.4.1
8.4.2
8.5
8.5.1
8.5.2
8.5.3
8.5.4
FIRST-ORDER
ENERGY
MINIMIZATION
METHODS
-
166
SECOND-ORDER
ENERGY
MINIMIZATION
METHODS
-
169
NONDERIVATIVE
ENERGY
MINIMIZATION
METHODS
(NDEMM)
-
173
DOWNHILL
SIMPLEX
METHOD
OF
ENERGY
MINIMIZATION
-
173
THE
SEQUENTIAL
UNIVARIATE
METHOD
FOR
ENERGY
MINIMIZATION
-
176
CONCEPT
OF
GLOBAL
MINIMA
AND
BIOACTIVE
CONFORMER
-
177
GLOBAL
MINIMA
-
178
BIOACTIVE
CONFORMERS
----
179
MOLECULAR
DOCKING
-
179
MOLECULAR
DYNAMICS
SIMULATIONS
-
179
REFERENCES
-
180
CHAPTER
9
MOLECULAR
DOCKING
AND
DRUG-RECEPTOR
INTERACTIONS
-
182
9.1
INTRODUCTION
---
182
9.2
THEORY
OF
MOLECULAR
DOCKING
-
183
9.2.1
CONFORMATIONAL
SEARCH
(SEARCH
ALGORITHMS
OF
THE
MOLECULAR
DOCKING)
-
184
9.2.2
SCORING
OF
THE
LIGAND-RECEPTOR
BINDING
-
192
9.3
CLASSIFICATION
OF
MOLECULAR
DOCKING
TECHNIQUES
-
198
9.3.1
CLASSIFICATION
BASED
ON
THE
FLEXIBILITY
OF
THE
MOLECULES
-
199
9.3.2
CLASSIFICATION
BASED
ON
TYPES
OF
MOLECULES
USED
FOR
MOLECULAR
DOCKING
-----
203
9.4
STEPS
INVOLVED
IN
THE
MOLECULAR
DOCKING
(PROTEIN-LIGAND
DOCKING)
-
204
9.4.1
OBTAINING
AND
OPTIMIZING
THE
LIGAND
STRUCTURE
-
205
9.4.2
OBTAINING
THE
STRUCTURE
OF
THE
TARGET
RECEPTOR
-
206
9.4.3
PREPARATION
OF
THE
PROTEIN
-
206
9.4.4
PERFORMING
THE
MOLECULAR
DOCKING
-
206
9.4.5
ANALYSIS
OF
THE
MOLECULAR
DOCKING
RESULTS
-
207
9.5
SOME
EXAMPLES
OF
MOLECULAR
DOCKING
-
207
9.5.1
AGENTS
ACTING
ON
DIHYDROFOLATE
REDUCTASE
(DHFR)
ENZYME
-
207
9.5.2
AGENTS
ACTING
ON
THE
HMG-COA
REDUCTASE
-
209
9.5.3
AGENTS
ACTING
ON
HIV-PROTEASE
-
212
9.5.4
AGENTS
ACTING
ON
ACETYLCHOLINESTERASE
(ACHE)
-
214
REFERENCES
-
217
CHAPTER
10
ADMET
ANALYSIS
IN
CADD
-
221
10.1
INTRODUCTION
-----
221
10.2
IMPORTANCE
OF
ADME
STUDIES
IN
CADD
-----
223
10.3
ABSORPTION
PARAMETERS
OF
THE
DRUG
MOLECULE
-
223
10.3.1
PARTITION
COEFFICIENT/LOG
P
-
224
CONTENTS
-
XI
10.3.2
ACID-BASE
DISSOCIATION
CONSTANT
(PKA)
-
225
10.3.3
BIOAVAILABILITY
(F)
-
227
10.4
DISTRIBUTION
PARAMETERS
OF
THE
DRUG
MOLECULE
-
229
10.4.1
APPARENT
VOLUME
OF
DISTRIBUTION
(VA)
-
229
10.4.2
PLASMA
PROTEIN
BINDING
-
230
10.4.3
CNS
MPO
SCORE
FOR
THE
DISTRIBUTION
OF
THE
DRUGS
IN
THE
BRAIN
-
231
10.4.4
BLOOD-BRAIN
BARRIER
(BBB)
SCORE
-
232
10.5
METABOLISM
PARAMETERS
OF
THE
DRUG
MOLECULE
-
233
10.6
EXCRETION
PARAMETERS
OF
THE
DRUG
MOLECULE
-
234
10.6.1
CLEARANCE
(CL)
OF
THE
DRUG
-
235
10.6.2
PLASMA
HALF-LIFE
OF
THE
DRUG
(TH/2)
-
236
10.7
TOXICITY
ASPECTS
OF
THE
DRUG
MOLECULE
-
237
10.8
DRUG-LIKENESS
PROFILE
OF
THE
NEWLY
PROPOSED
DRUG
MOLECULE
-
240
10.8.1
LIPINSKI
'
S
RULE
OF
FIVE
-
241
10.8.2
MUEGGE
(BAYER)
FILTER
OF
DRUG-LIKENESS
-
241
REFERENCES
-
244
CHAPTER
11
DE
NOVO
DRUG
DESIGNING
APPROACHES
-
248
11.1
INTRODUCTION
-
248
11.2
CLASSIFICATION
OF
DE
NOVO
DRUG
DESIGNING
-
251
11.2.1
STRUCTURE-BASED
DE
NOVO
DRUG
DESIGNING
-
251
11.2.2
LIGAND-BASED
DE
NOVO
DRUG
DESIGNING
APPROACH
-
262
11.3
ADVANTAGES
OF
DE
NOVO
DRUG
DESIGNING
APPROACHES
-
265
11.4
LIMITATIONS
OF
DE
NOVO
DRUG
DESIGNING
APPROACHES
-
266
REFERENCES
-
267
CHAPTER
12
HOMOLOGY
MODELING
-
269
12.1
INTRODUCTION
-
269
12.2
STRUCTURE
OF
A
PROTEIN
-
270
12.2.1
PRIMARY
STRUCTURE
OF
THE
PROTEIN
-
271
12.2.2
SECONDARY
STRUCTURE
OF
THE
PROTEIN
-
271
12.2.3
TERTIARY
STRUCTURE
OF
THE
PROTEIN
-
272
12.2.4
QUATERNARY
STRUCTURE
OF
THE
PROTEIN
-
273
12.3
STEPS
INVOLVED
IN
THE
PROCESS
OF
HOMOLOGY
MODELING
-
274
12.3.1
IDENTIFICATION
OF
THE
SEQUENCE
OF
THE
AMINO
ACIDS
OF
THE
QUERY
STRUCTURE
PROTEIN
-
274
12.3.2
IDENTIFICATION
OF
THE
TEMPLATE
PROTEIN
-
276
12.3.3
ALIGNMENT
OF
THE
QUERY
PROTEIN
WITH
TEMPLATE
PROTEIN
STRUCTURES
-
277
12.3.4
BUILDING
THE
MODEL
OF
THE
QUERY
PROTEIN
-
277
12.3.5
REFINEMENT
OF
THE
MODEL
DEVELOPED
-
283
XII
-
CONTENTS
12.3.6
12.4
12.5
12.6
ASSESSMENT
AND
VALIDATION
OF
THE
DEVELOPED
MODEL
-
287
APPLICATIONS
OF
HOMOLOGY
MODELING
IN
CADD
-----289
ADVANTAGES
OF
HOMOLOGY
MODELING
-
290
LIMITATIONS
OF
HOMOLOGY
MODELING
-
290
REFERENCES
-
291
CHAPTER
13
PHARMACOPHORE
MAPPING
IN
COMPUTER-AIDED
DRUG
DESIGNING
(CADD)
-
293
13.1
13.2
13.3
13.4
13.4.1
13.4.2
13.5
INTRODUCTION
-----293
HISTORICAL
PERSPECTIVE
OF
THE
PHARMACOPHORE
CONCEPT
-
294
UNDERSTANDING
THE
CONCEPT:
PHARMACOPHORE
-
296
TYPES
OF
PHARMACOPHORE
MODELING
(MAPPING)
-
297
LIGAND-BASED
PHARMACOPHORE
MODELING
-
297
STRUCTURE-BASED
PHARMACOPHORE
MODELING
-
306
APPLICATIONS
OF
THE
PHARMACOPHORE
MODELING
APPROACHES
-
312
REFERENCES
----
313
CHAPTER
14
VIRTUAL
SCREENING
APPROACHES
IN
THE
COMPUTER-AIDED
DRUG
DESIGNING
-
316
14.1
14.2
14.3
14.3.1
14.3.2
INTRODUCTION
-
316
CHEMICAL
DATABASES
FOR
THE
VIRTUAL
SCREENING
IN
CADD
-
316
CLASSIFICATION
OF
VIRTUAL
SCREENING
----
318
STRUCTURE-BASED
VIRTUAL
SCREENING
-
319
LIGAND-BASED
VIRTUAL
SCREENING
-
324
REFERENCES
-
334
INDEX
-
337 |
| any_adam_object | 1 |
| author | Thakur, Aman Mehta, Vineet Nagu, Priyanka Goutam, Kiran |
| author_facet | Thakur, Aman Mehta, Vineet Nagu, Priyanka Goutam, Kiran |
| author_role | aut aut aut aut |
| author_sort | Thakur, Aman |
| author_variant | a t at v m vm p n pn k g kg |
| building | Verbundindex |
| bvnumber | BV049861170 |
| classification_rvk | VS 5350 |
| ctrlnum | (OCoLC)1458959286 (DE-599)DNB1324073551 |
| discipline | Chemie / Pharmazie |
| format | Book |
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| id | DE-604.BV049861170 |
| illustrated | Illustrated |
| indexdate | 2025-01-24T09:01:30Z |
| institution | BVB |
| institution_GND | (DE-588)10095502-2 |
| isbn | 9783111434742 3111434745 |
| language | English |
| oai_aleph_id | oai:aleph.bib-bvb.de:BVB01-035200877 |
| oclc_num | 1458959286 |
| open_access_boolean | |
| owner | DE-29T DE-19 DE-BY-UBM |
| owner_facet | DE-29T DE-19 DE-BY-UBM |
| physical | XII, 339 Seiten Illustrationen, Diagramme 24 cm x 17 cm, 606 g |
| publishDate | 2024 |
| publishDateSearch | 2024 |
| publishDateSort | 2024 |
| publisher | De Gruyter |
| record_format | marc |
| series2 | De Gruyter graduate |
| spelling | Thakur, Aman Verfasser aut Computer-aided drug design QSAR, molecular docking, virtual screening, homology and pharmacophore modeling Aman Thakur, Vineet Mehta, Priyanka Nagu and Kiran Goutam Berlin ; Boston De Gruyter [2024] XII, 339 Seiten Illustrationen, Diagramme 24 cm x 17 cm, 606 g txt rdacontent n rdamedia nc rdacarrier De Gruyter graduate Computerunterstütztes Verfahren (DE-588)4139030-1 gnd rswk-swf Arzneimitteldesign (DE-588)4278218-1 gnd rswk-swf Arzneistoff Biochmie Wirkstoffdesign Medicinal Chemistry Bioinformatics Drug Discovery Artificial Inteligence. TB: Textbook Arzneistoff; Biochmie; Wirkstoffdesign Medicinal Chemistry; Bioinformatics; Drug Discovery; Artificial Inteligence. Arzneimitteldesign (DE-588)4278218-1 s Computerunterstütztes Verfahren (DE-588)4139030-1 s DE-604 Mehta, Vineet Verfasser aut Nagu, Priyanka Verfasser aut Goutam, Kiran Verfasser aut Walter de Gruyter GmbH & Co. KG (DE-588)10095502-2 pbl Erscheint auch als Online-Ausgabe, EPUB 978-3-11-143487-2 Erscheint auch als Online-Ausgabe, PDF 978-3-11-143485-8 X:MVB https://www.degruyter.com/isbn/9783111434742 B:DE-101 application/pdf https://d-nb.info/1324073551/04 Inhaltsverzeichnis DNB Datenaustausch application/pdf http://bvbr.bib-bvb.de:8991/F?func=service&doc_library=BVB01&local_base=BVB01&doc_number=035200877&sequence=000001&line_number=0001&func_code=DB_RECORDS&service_type=MEDIA Inhaltsverzeichnis 1\p vlb 20240321 DE-101 https://d-nb.info/provenance/plan#vlb |
| spellingShingle | Thakur, Aman Mehta, Vineet Nagu, Priyanka Goutam, Kiran Computer-aided drug design QSAR, molecular docking, virtual screening, homology and pharmacophore modeling Computerunterstütztes Verfahren (DE-588)4139030-1 gnd Arzneimitteldesign (DE-588)4278218-1 gnd |
| subject_GND | (DE-588)4139030-1 (DE-588)4278218-1 |
| title | Computer-aided drug design QSAR, molecular docking, virtual screening, homology and pharmacophore modeling |
| title_auth | Computer-aided drug design QSAR, molecular docking, virtual screening, homology and pharmacophore modeling |
| title_exact_search | Computer-aided drug design QSAR, molecular docking, virtual screening, homology and pharmacophore modeling |
| title_full | Computer-aided drug design QSAR, molecular docking, virtual screening, homology and pharmacophore modeling Aman Thakur, Vineet Mehta, Priyanka Nagu and Kiran Goutam |
| title_fullStr | Computer-aided drug design QSAR, molecular docking, virtual screening, homology and pharmacophore modeling Aman Thakur, Vineet Mehta, Priyanka Nagu and Kiran Goutam |
| title_full_unstemmed | Computer-aided drug design QSAR, molecular docking, virtual screening, homology and pharmacophore modeling Aman Thakur, Vineet Mehta, Priyanka Nagu and Kiran Goutam |
| title_short | Computer-aided drug design |
| title_sort | computer aided drug design qsar molecular docking virtual screening homology and pharmacophore modeling |
| title_sub | QSAR, molecular docking, virtual screening, homology and pharmacophore modeling |
| topic | Computerunterstütztes Verfahren (DE-588)4139030-1 gnd Arzneimitteldesign (DE-588)4278218-1 gnd |
| topic_facet | Computerunterstütztes Verfahren Arzneimitteldesign |
| url | https://www.degruyter.com/isbn/9783111434742 https://d-nb.info/1324073551/04 http://bvbr.bib-bvb.de:8991/F?func=service&doc_library=BVB01&local_base=BVB01&doc_number=035200877&sequence=000001&line_number=0001&func_code=DB_RECORDS&service_type=MEDIA |
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