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This book provides up-to-date information on bioinformatics tools for the discovery and development of new drug molecules. It discusses a range of computational applications, including three-dimensional modeling of protein structures, protein-ligand docking, and molecular dynamics simulation of protein-ligand complexes for identifying desirable drug candidates. It also explores computational approaches for identifying potential drug targets and for pharmacophore modeling. Moreover, it presents structure- and ligand-based drug design tools to optimize known drugs and guide the design of new molecules. The book also describes methods for identifying small-molecule binding pockets in proteins, and summarizes the databases used to explore the essential properties of drugs, drug-like small molecules and their targets. In addition, the book highlights various tools to predict the absorption, distribution, metabolism, excretion (ADME) and toxicity (T) of potential drug candidates. Lastly, it reviews in silico tools that can facilitate vaccine design and discusses their limitations.

Pharmacology. --- Bioinformatics. --- Chemistry. --- Pharmacology/Toxicology. --- Chemistry/Food Science, general. --- Physical sciences --- Bio-informatics --- Biological informatics --- Biology --- Information science --- Computational biology --- Systems biology --- Drug effects --- Medical pharmacology --- Medical sciences --- Chemicals --- Chemotherapy --- Drugs --- Pharmacy --- Data processing --- Physiological effect --- Computer-aided design. --- Medicaments --- Medications --- Medicine (Drugs) --- Medicines (Drugs) --- Pharmaceuticals --- Prescription drugs --- Bioactive compounds --- Medical supplies --- Pharmacopoeias --- Materia medica --- Pharmacology

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This book provides an overview of the essential characteristics and clinical applications of therapeutic proteins against human diseases, including cancers, immune disorders, infections, and other diseases. It presents the latest advancements in protein engineering techniques for producing desirable therapeutic proteins. The book also covers the strategies used to formulate and deliver systemic therapeutic proteins, approved protein therapeutics and their targets, and pharmacogenetic biomarkers. Further, it discusses challenges associated with the clinical implications of therapeutic proteins, including safety, immunogenicity, protein stability, degradation, and efficacy. It illustrates the development of biosimilar antibodies, optimization strategies for producing biobetter antibodies, and presents fundamental concepts about biosuperior therapeutics. Lastly, it includes a discussion about protein-based vaccines against bacterial and viral infections.

Therapeutics. --- Diseases. --- Proteins. --- Proteids --- Biomolecules --- Polypeptides --- Proteomics --- Human beings --- Illness --- Illnesses --- Morbidity --- Sickness --- Sicknesses --- Medicine --- Epidemiology --- Health --- Pathology --- Sick --- Medical treatment --- Therapy --- Treatment of diseases --- Treatments for diseases --- Clinical medicine --- Diseases --- Protein drugs. --- Protein pharmaceuticals --- Drugs

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Systems biology is an emerging field to study the complex interactions in biological systems. The enormous amount of data generated through high-throughput technologies allows the reconstruction of the biological pathways in a structured and dynamic way at the systems level. Hence, for understating the dynamics of these biological pathways, it is necessary to convert the molecular data in the form of biological pathways. Graph theory is utilized for the modeling of complex biological data. Graphs are used to analyze, simulate, and visualize the biological pathways, such as protein-protein interaction and protein metabolite interaction. Motifs are used for the analysis of complex biological networks. The network motifs describe the local properties of a network and are represented as a small connected subgraph, which is frequently appearing in a network. In this chapter, we have described the structure of biological networks, graph theory including its statistical parameters, network motifs, different types of algorithms, and its role in the biological application.

Bioinformatics. --- Computational biology. --- Biology --- Bioinformatics --- Bio-informatics --- Biological informatics --- Information science --- Computational biology --- Systems biology --- Data processing

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This book provides up-to-date information on bioinformatics tools for the discovery and development of new drug molecules. It discusses a range of computational applications, including three-dimensional modeling of protein structures, protein-ligand docking, and molecular dynamics simulation of protein-ligand complexes for identifying desirable drug candidates. It also explores computational approaches for identifying potential drug targets and for pharmacophore modeling. Moreover, it presents structure- and ligand-based drug design tools to optimize known drugs and guide the design of new molecules. The book also describes methods for identifying small-molecule binding pockets in proteins, and summarizes the databases used to explore the essential properties of drugs, drug-like small molecules and their targets. In addition, the book highlights various tools to predict the absorption, distribution, metabolism, excretion (ADME) and toxicity (T) of potential drug candidates. Lastly, it reviews in silico tools that can facilitate vaccine design and discusses their limitations.

Chemistry --- Biomathematics. Biometry. Biostatistics --- History of human medicine --- bio-informatica --- farmacologie --- chemie

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This book discusses a broad range of basic and advanced topics in the field of protein structure, function, folding, flexibility, and dynamics. Starting with a basic introduction to protein purification, estimation, storage, and its effect on the protein structure, function, and dynamics, it also discusses various experimental and computational structure determination approaches; the importance of molecular interactions and water in protein stability, folding and dynamics; kinetic and thermodynamic parameters associated with protein-ligand binding; single molecule techniques and their applications in studying protein folding and aggregation; protein quality control; the role of amino acid sequence in protein aggregation; muscarinic acetylcholine receptors, antimuscarinic drugs, and their clinical significances. Further, the book explains the current understanding on the therapeutic importance of the enzyme dopamine beta hydroxylase; structural dynamics and motions in molecular motors; role of cathepsins in controlling degradation of extracellular matrix during disease states; and the important structure-function relationship of iron-binding proteins, ferritins. Overall, the book is an important guide and a comprehensive resource for understanding protein structure, function, dynamics, and interaction.

Chemistry --- Biomathematics. Biometry. Biostatistics --- Enzymology --- Human genetics --- medische genetica --- bio-informatica --- proteïnen --- enzymen