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  • Book
    Josep Bassaganya-Riera, editor.
    Summary: Accelerated Path to Cures provides a transformative perspective on the power of combining advanced computational technologies, modeling, bioinformatics and machine learning approaches with nonclinical and clinical experimentation to accelerate drug development. This book discusses the application of advanced modeling technologies, from target identification and validation to nonclinical studies in animals to Phase 1-3 human clinical trials and post-approval monitoring, as alternative models of drug development. As a case of successful integration of computational modeling and drug development, we discuss the development of oral small molecule therapeutics for inflammatory bowel disease, from the application of docking studies to screening new chemical entities to the development of next-generation in silico human clinical trials from large-scale clinical data. Additionally, this book illustrates how modeling techniques, machine learning, and informatics can be utilized effectively at each stage of drug development to advance the progress towards predictive, preventive, personalized, precision medicine, and thus provide a successful framework for Path to Cures.

    Intro; Contents; Contributors
    Chapter 1: Introduction to Accelerated Path to Cures and Precision Medicine in Inflammatory Bowel Disease; Overview; LANCL2 Drug Development Use Case; Network Modeling for PD Biomarker Analyses Use Case; References
    Chapter 2: Computer-Aided Drug Discovery; Overview; Structure-Based Versus Ligand-Based Modeling; Ligand-Based Modeling Approaches; Similarity Searching; Ligand-Based Pharmacophore Modeling; Quantitative-Structure Activity Relationship Modeling (QSAR); Structure-Based Modeling Approaches; Molecular Docking; Structure-Based Pharmacophore Modeling. Accelerating the Path to Precision MedicineComputational Models Used for Precision Medicine Discovery Measures Endpoints of Immune Mediated and Inflammatory Diseases; Concluding Remarks; References
    Chapter 5: Development of Synthetic Patient Populations and In Silico Clinical Trials; Overview; Clinical Research and Clinical Trials; Design Strategies; Data Sources; Predictive Modeling for Precision Medicine; Data-Driven Models; Mechanistic Models; Rule-Based Models; Human Avatars: Virtual Patient Populations; Treatment Design; Data-Driven Design; Mechanistic Modeling-Based Design. Citrobacter rodentium Infection Model of Colitis MDR1a -/- Model of Colitis; Pig as Model of Colitis; Cell-Specific Knockout Mice; Animal Models Used in Drug Development for IBD; Utilization of Computational Models in Preclinical Studies; Concluding Remarks; References; Chapter 4: From Nutritional Immunology to Drug Development; Overview; Nutritional Modulation of Immune-Mediated Diseases; Important Immunometabolic Pathways; Nutrition-Based Therapeutics Used to Treat Gastrointestinal Diseases; Computational Approaches to Discover New Therapeutics: A Precision Medicine Initiative Molecular Docking and Virtual Screening Molecular Docking; Virtual Screening; Application of Molecular Dynamics Simulations in Drug Discovery; General Considerations; Applications of Molecular Dynamics in Generating Conformational Ensembles; MD and Scoring; MD to Discover Novel Binding Sites; Success Stories in Computational Drug Discovery; Concluding Remarks; References
    Chapter 3: Preclinical Studies: Efficacy and Safety; Preclinical Studies: Safety; Preclinical Studies: Efficacy; Animal Models of IBD to Test Therapeutic Efficacy; DSS-Induced Colitis; Adoptive Transfer Model of Colitis. Statistical Analysis Dimensionality Reduction; Analysis of Variance; Concluding Remarks; References; Index.
    Digital Access Springer 2018