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Data Mining in Drug Discovery.
Written for drug developers rather than computer scientists, this monograph adopts a systematic approach to mining scientifi c data sources, covering all key steps in rational drug discovery, from compound screening to lead compound selection and personalized medicine. Clearly divided into four sect...
| Clasificación: | Libro Electrónico |
|---|---|
| Autor principal: | |
| Otros Autores: | , , , , |
| Formato: | Electrónico eBook |
| Idioma: | Inglés |
| Publicado: |
Hoboken :
Wiley,
2013.
|
| Colección: | Methods and principles in medicinal chemistry.
|
| Temas: | |
| Acceso en línea: | Texto completo |
MARC
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|---|---|---|---|
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| 003 | OCoLC | ||
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| 020 | |a 9783527656011 | ||
| 020 | |a 3527656014 | ||
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| 029 | 1 | |a DEBBG |b BV044063612 | |
| 035 | |a (OCoLC)862830262 | ||
| 050 | 4 | |a RM301.25 | |
| 082 | 0 | 4 | |a 615.19 |
| 049 | |a UAMI | ||
| 100 | 1 | |a Hoffmann, Rémy D. | |
| 245 | 1 | 0 | |a Data Mining in Drug Discovery. |
| 260 | |a Hoboken : |b Wiley, |c 2013. | ||
| 300 | |a 1 online resource (347 pages) | ||
| 336 | |a text |b txt |2 rdacontent | ||
| 337 | |a computer |b c |2 rdamedia | ||
| 338 | |a online resource |b cr |2 rdacarrier | ||
| 490 | 1 | |a Methods and Principles in Medicinal Chemistry | |
| 505 | 0 | |a Data Mining in Drug Discovery; Contents; List of Contributors; Preface; A Personal Foreword; Part One: Data Sources; 1 Protein Structural Databases in Drug Discovery; 1.1 The Protein Data Bank: The Unique Public Archive of Protein Structures; 1.1.1 History and Background: AWealthy Resource for Structure-Based Computer-Aided Drug Design; 1.1.2 Content, Format, and Quality of Data: Pitfalls and Challenges When Using PDB Files; 1.1.2.1 The Content; 1.1.2.2 The Format; 1.1.2.3 The Quality and Uniformity of Data; 1.2 PDB-Related Databases for Exploring Ligand-Protein Recognition. | |
| 505 | 8 | |a 1.2.1 Databases in Parallel to the PDB1.2.2 Collection of Binding Affinity Data; 1.2.3 Focus on Protein-Ligand Binding Sites; 1.3 The sc-PDB, a Collection of Pharmacologically Relevant Protein-Ligand Complexes; 1.3.1 Database Setup and Content; 1.3.2 Applications to Drug Design; 1.3.2.1 Protein-Ligand Docking; 1.3.2.2 Binding Site Detection and Comparisons; 1.3.2.3 Prediction of Protein Hot Spots; 1.3.2.4 Relationships between Ligands and Their Targets; 1.3.2.5 Chemogenomic Screening for Protein-Ligand Fingerprints; 1.4 Conclusions; References. | |
| 505 | 8 | |a 2 Public Domain Databases for Medicinal Chemistry2.1 Introduction; 2.2 Databases of Small Molecule Binding and Bioactivity; 2.2.1 BindingDB; 2.2.1.1 History, Focus, and Content; 2.2.1.2 Browsing, Querying, and Downloading Capabilities; 2.2.1.3 Linking with Other Databases; 2.2.1.4 Special Tools and Data Sets; 2.2.2 ChEMBL; 2.2.2.1 History, Focus, and Content; 2.2.2.2 Browsing, Querying, and Downloading Capabilities; 2.2.2.3 Linking with Other Databases; 2.2.2.4 Special Tools and Data Sets; 2.2.3 PubChem; 2.2.3.1 History, Focus, and Content. | |
| 505 | 8 | |a 2.2.3.2 Browsing, Querying, and Downloading Capabilities2.2.3.3 Linking with Other Databases; 2.2.3.4 Special Tools and Data Sets; 2.2.4 Other Small Molecule Databases of Interest; 2.3 Trends in Medicinal Chemistry Data; 2.4 Directions; 2.4.1 Strengthening the Databases; 2.4.1.1 Coordination among Databases; 2.4.1.2 Data Quality; 2.4.1.3 Linking Journals and Databases; 2.4.2 Next-Generation Capabilities; 2.5 Summary; References; 3 Chemical Ontologies for Standardization, Knowledge Discovery, and Data Mining; 3.1 Introduction; 3.2 Background. | |
| 505 | 8 | |a 3.2.1 The OBO Foundry: Ontologies in Biology and Medicine3.2.2 Ontology Languages and Logical Expressivity; 3.2.3 Ontology Interoperability and Upper-Level Ontologies; 3.3 Chemical Ontologies; 3.4 Standardization; 3.5 Knowledge Discovery; 3.6 Data Mining; 3.7 Conclusions; References; 4 Building a Corporate Chemical Database Toward Systems Biology; 4.1 Introduction; 4.2 Setting the Scene; 4.2.1 Concept of Molecule, Substance, and Batch; 4.2.2 Challenge of Registering Diverse Data; 4.3 Dealing with Chemical Structures; 4.3.1 Chemical Cartridges; 4.3.2 Uniqueness of Records. | |
| 500 | |a 4.3.3 Use of Enhanced Stereochemistry. | ||
| 520 | |a Written for drug developers rather than computer scientists, this monograph adopts a systematic approach to mining scientifi c data sources, covering all key steps in rational drug discovery, from compound screening to lead compound selection and personalized medicine. Clearly divided into four sections, the first part discusses the different data sources available, both commercial and non-commercial, while the next section looks at the role and value of data mining in drug discovery. The third part compares the most common applications and strategies for polypharmacology, where data mining c. | ||
| 588 | 0 | |a Print version record. | |
| 590 | |a ProQuest Ebook Central |b Ebook Central Academic Complete | ||
| 650 | 0 | |a Drug development |x Computer simulation. | |
| 650 | 0 | |a Data mining. | |
| 650 | 0 | |a Drugs |x Research. | |
| 650 | 2 | |a Data Mining | |
| 650 | 6 | |a Médicaments |x Développement |x Simulation par ordinateur. | |
| 650 | 6 | |a Exploration de données (Informatique) | |
| 650 | 6 | |a Médicaments |x Recherche. | |
| 650 | 7 | |a Data mining |2 fast | |
| 650 | 7 | |a Drugs |x Research |2 fast | |
| 700 | 1 | |a Gohier, Arnaud. | |
| 700 | 1 | |a Pospisil, Pavel. | |
| 700 | 1 | |a Mannhold, Raimund. | |
| 700 | 1 | |a Kubinyi, Hugo. | |
| 700 | 1 | |a Folkers, Gerd. | |
| 758 | |i has work: |a Data mining in drug discovery (Text) |1 https://id.oclc.org/worldcat/entity/E39PCFBjCr7whThTytP3tC8jYP |4 https://id.oclc.org/worldcat/ontology/hasWork | ||
| 776 | 0 | 8 | |i Print version: |a Hoffmann, Rémy D. |t Data Mining in Drug Discovery. |d Hoboken : Wiley, ©2013 |z 9783527329847 |
| 830 | 0 | |a Methods and principles in medicinal chemistry. | |
| 856 | 4 | 0 | |u https://ebookcentral.uam.elogim.com/lib/uam-ebooks/detail.action?docID=1420233 |z Texto completo |
| 938 | |a EBL - Ebook Library |b EBLB |n EBL1420233 | ||
| 994 | |a 92 |b IZTAP | ||