Data mining in drug discovery. (2013)

• Record Type: Book
• Further Information: Note: Edited by Remy D. Hoffmann, Arnaud Gohier and Pavel Pospisil.
• Other Names: Hoffmann, Rémy D editor of compilation.; Gohier, Arnaud editor of compilation.; Pospisil, Pavel editor of compilation.
• Contents: Preface; A Personal Foreword; ; PART ONE: Data Sources; ; PROTEIN STRUCTURAL DATABASES IN DRUG DISCOVERY; The Protein Data Bank: The Unique Public Archive of Protein Structures; PDB-Related Databases for Exploring Ligand-Protein Recognition; The sc-PDB, A Collection of Pharmacologically Relevant Protein-Ligand Complexes; Conclusions; ; PUBLIC DOMAIN DATABASES FOR MEDICINAL CHEMISTRY; Introduction; Databases of Small Molecule Binding and Bioactivity; Trends in Medicinal Chemistry Data; Directions; Summary; ; CHEMICAL ONTOLOGIES FOR STANDARDIZATION, KNOWLEDGE DISCOVERY, AND DATA MINING; Introduction; Background; Chemical Ontologies; Standardization; Knowledge Discovery; Data Mining; Conclusions; ; BUILDING A CORPORATE CHEMICAL DATABASE TOWARD SYSTEMS BIOLOGY; Introduction; Setting the Scene; Dealing with Chemical Structures; Increased Accuracy of the Registration of Data; Implementation of the Platform; Linking Chemical Information to Analytical Data; Linking Chemicals to Bioactivity Data; Conclusions; ; PART TWO: Analysis and Enrichment; ; DATA MINING OF PLANT METABOLIC PATHWAYS; Introduction; Pathway Representation; Pathway Management Platforms; Obtaining Pathway Information; Constructing Organism-Specific Pathway Databases; Conclusions; ; THE ROLE OF DATA MINING IN THE IDENTIFICATION OF BIOACTIVE COMPOUNDS VIA HIGH-THROUGHPUT SCREENING; Introduction to the HTS Process: The Role of Data Mining; Relevant Data Architectures for the Analysis of HTS Data; Analysis of HTS Data; Identification of New Compounds via Compound Set Enrichment and Docking; Conclusions; ; THE VALUE OF INTERACTIVE VISUAL ANALYTICS IN DRUG DISCOVERY: AN OVERVIEW; Creating Informative Visualizations; Lead Discovery and Optimization; Genomics; ; USING CHEMOINFORMATICS TOOLS FROM R; Introduction; System Call; Shared Library Call; Wrapping; Java Archives; Conclusions; ; PART THREE: Applications to Polypharmacology; ; CONTENT DEVELOPMENT STRATEGIES FOR THE SUCCESSFUL IMPLEMENTATION OF DATA MINING TECHNOLOGIES; Introduction; Knowledge Challenges in Drug Discovery; Case Studies; Knowledge-Based Data Mining Technologies; Future Trends and Outlook; ; APPLICATIONS OF RULE-BASED METHODS TO DATA MINING OF POLYPHARMACOLOGY DATA SETS; Introduction; Materials and Methods; Results; Discussion; Conclusion; ; DATA MINING USING LIGAND PROFILING AND TARGET FISHING; Introduction; In Silico Ligand Profiling Methods; Summary and Conclusions; ; PART FOUR: System Biology Approaches; ; DATA MINING OF LARGE-SCALE MOLECULAR AND ORGANISMAL TRAITS USING AN INTEGRATIVE AND MODULAR ANALYSIS APPROACH; Rapid Technological Advances Revolutionize Quantitative Measurements in Biology and Medicine; Genome-Wide Association Studies Reveal Quantitative Trait Loci; Integration of Molecular and Organismal Phenotypes Is Required for Understanding Causative Links; Reduction of Complexity of High-Dimensional Phenotypes in Terms of Modules; Biclustering Algorithms; Ping-Pong Algorithm; Module Commonalities Provide Functional Insights; Module Visualization; Application of Modular Analysis Tools for Data Mining of Mammalian Data Sets; Outlook; ; SYSTEMS BIOLOGY APPROACHES FOR COMPOUND TESTING; Introduction; Step 1: Design Experiment for Data Production; Step 2: Compute Systems Response Profiles; Step 3: Identify Perturbed Biological Networks; Step 4: Compute Network Perturbation Amplitudes; Step 5: Compute the Biological Impact Factor; Conclusions;
• Publisher Details: Place of publication not identified : Wiley-VCH
• Publication Date: 2013
• Extent: 1 online resource (352 pages)
• Subjects: 615.102856312; Drugs -- Research; Data mining
• Languages: English
• ISBNs: 9783527656004
• Access Rights: Legal Deposit; Only available on premises controlled by the deposit library and to one user at any one time; The Legal Deposit Libraries (Non-Print Works) Regulations (UK).
• Access Usage: Restricted: Printing from this resource is governed by The Legal Deposit Libraries (Non-Print Works) Regulations (UK) and UK copyright law currently in force.