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Cheminformatics and its Applications
Cheminformatics has emerged as an applied branch of Chemistry that involves multidisciplinary knowledge, connecting related fields such as chemistry, computer science, biology, pharmacology, physics, and mathematical statistics.The book is organized in two sections, including multiple aspects related to advances in the development of informatic tools and their specific use in compound structure databases with various applications in life sciences, mainly in medicinal chemistry, for identification and development of new therapeutically active molecules. The book covers aspects related to genomic analysis, semantic similarity, chemometrics, pattern recognition techniques, chemical reactivity prediction, drug-likeness assessment, bioavailability, biological target recognition, machine-based drug discovery and design. Results from various computational tools and methods are discussed in the context of new compound design and development, sharing promising opportunities, and perspectives.
Molecular Docking and Molecular Dynamics
This book clearly explains the principles of in silico tools of molecular docking and molecular dynamics. It provides examples of algorithms and procedures proposed by different software programs for visualizing and identifying potential interactions in complexes of biochemical interest. The book is structured in six chapters, each of which discusses different molecular simulation methodologies and provides concrete examples of complexes interactions. In each chapter authors give an overview of the treated subject, a description of the methodologies used, and a discussion of the results. The authors describe computational ways to achieve a rational design of bioactive compounds with various therapeutic applications, including antitumoral agents, antitubercular drugs, nonsteroidal anti-inflammatory drugs, and radiopharmaceuticals.
Symmetry (Group Theory) and Mathematical Treatment in Chemistry
The aim of this book Symmetry (Group Theory) and Mathematical Treatment in Chemistry is to be a graduate school-level text about introducing recent research examples associated with symmetry (group theory) and mathematical treatment in inorganic or organic chemistry, physical chemistry or chemical physics, and theoretical chemistry. Chapters contained can be classified into mini-review, tutorial review, or original research chapters of mathematical treatment in chemistry with brief explanation of related mathematical theories. Keywords are symmetry, group theory, crystallography, solid state, topology, molecular structure, electronic state, quantum chemistry, theoretical chemistry, and DFT calculations.
Molecular Docking
Molecular docking has always been and will be on the forefront of developments in the eminent field of drug design and medicinal chemistry. At the early days, drug discovery was based on blackboard drawings and expert intuition. However, as times move on, the amount of available information and overall knowledge base that needs to be analyzed cannot be processed manually. This, coupled by the rapid growth in computational infrastructure and processing power, has allowed for the efficient use of molecular docking tools and algorithms to be considered in the greater field of drug discovery. In the postgenomic era, molecular docking has become the key player for the screening of hundreds of thousands of compounds against a repertoire of pharmacological targets.
Cheminformatics and Its Applications
Cheminformatics has emerged as an applied branch of Chemistry that involves multidisciplinary knowledge, connecting related fields such as chemistry, computer science, biology, pharmacology, physics, and mathematical statistics.The book is organized in two sections, including multiple aspects related to advances in the development of informatic tools and their specific use in compound structure databases with various applications in life sciences, mainly in medicinal chemistry, for identification and development of new therapeutically active molecules. The book covers aspects related to genomic analysis, semantic similarity, chemometrics, pattern recognition techniques, chemical reactivity prediction, drug-likeness assessment, bioavailability, biological target recognition, machine-based drug discovery and design. Results from various computational tools and methods are discussed in the context of new compound design and development, sharing promising opportunities, and perspectives.
Drug Discovery and Development
The process of drug discovery and development is a complex multistage logistics project spanned over 10-15 years with an average budget exceeding 1 billion USD. Starting with target identification and synthesizing anywhere between 10k to 15k synthetic compounds to potentially obtain the final drug that reaches the market involves a complicated maze with multiple inter- and intra-operative fields. Topics described in this book emphasize the progresses in computational applications, pharmacokinetics advances, and molecular modeling developments. In addition the book also contains special topics describing target deorphaning in Mycobacterium tuberculosis, therapy treatment of some rare diseases, and developments in the pediatric drug discovery process.
Chemicals From Plants: Perspectives On Plant Secondary Products
This book is principally concerned with the relatively complex small molecules produced by plants, which are important as drugs, fine chemicals, fragrances, flavours and biologically-active dietary constituents. In a wide-ranging series of thematic essays, it covers key aspects of their role in plant ecology, their metabolism in the plant, their discovery, characterisation and use and their significance in the diet. Biotechnology, including prospects for the genetic engineering of metabolic pathways, for biotransformations and also for the production of biologically-active proteins, is the focus of the final section of the book. The overall aim of the volume is to provide, in each of the selected subject areas, a personal critique which is readily accessible to the advanced undergraduate student and to the non-specialist research worker alike.
Molecular Insight of Drug Design
The approaches in drug design are mainly comprised of these three multidisciplinary sciences. First, Bioinformatics has successfully gather biological data in form of biomolecular sequences, in order to construct knowledge on drug and vaccine design. It is of considerable importance for drug designers to comprehend the utilization of bioinformatics tools for resolving their research questions. Second, Nanotechnology has made possible the design and delivery of the nano-based drug. Third, Pharmaceutical Chemistry made it possible to investigate the adsorption, distribution, metabolism, and toxicology of the drug candidates in a fine-grained resolution.
Dimethyl Sulfoxide (DMSO) in Trauma and Disease
First isolated as a chemical compound by a Russian chemist in 1866, dimethyl sulfoxide (DMSO) proved to be a near-perfect solvent for decades before its remarkable biological and medical activities were discovered. DMSO is one of the most prodigious agents ever to come out of the world of drug development. Its wide range of biological actions invol
Drug Design
Right before the COVID-19 pandemic declared by the World Health Organization (WHO), life sciences have incited novel areas of studies that revolutionize the health sector. They are the studies of structural bioinformatics, pharmacogenomics, and metabolomics. The structural bioinformatics field is the very foundation of drug design research, as it provides insight into the molecular simulations and interactions between the biomolecules and the drug candidates. Secondly, pharmacogenomics is the starting point of any efforts in developing personalized medicine. Lastly, metabolomics provides instrumentation to elicit biomarkers for various diseases and health conditions. These studies have enabled current accelerated effort in COVID-19 research, as well as other communicable and non-communicable diseases.
