Epi Informatics

Author: Jose Medina-Franco
Publisher: Academic Press
ISBN: 0128028092
Size: 64.71 MB
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Epi-Informatics: Discovery and Development of Small Molecule Epigenetic Drugs and Probes features multidisciplinary strategies with strong computational approaches that have led to the successful discovery and/or optimization of compounds that act as modulators of epigenetic targets. This book is intended for all those using or wanting to learn more about computational methodologies in epigenetic drug discovery, including molecular modelers, informaticians, pharmaceutical scientists, and medicinal chemists. With a better understanding of different molecular modeling and cheminformatic approaches, readers can incorporate these techniques into their own drug discovery projects that may involve chemical synthesis and medium- or high-throughput screening. In addition, this book highlights the significance of epigenetic targets to the public health for molecular modelers and chemoinformatians. The goal of this reference is to stimulate ongoing multidisciplinary research and to further improve current computational methodologies and workflows in order to accelerate the discovery and development of epi-drugs and epi-probes. Focuses on the discovery of epi-drugs as candidates to be used in therapy including combined therapies Describes new computational methodologies and screening assays utilizing recent and emerging novel structural data Highlights the discovery, development and optimization of epi-probes, which are molecular probes that elucidate epigenetic mechanisms Includes important topics such as computational-guided optimization of epi-hits, virtual screening to identify novel compounds for epigenetic targets, development and mining of epigenetic molecular databases, SAR modeling of screening data and much more

Insights Into Enzyme Mechanisms And Functions From Experimental And Computational Methods

Author:
Publisher: Academic Press
ISBN: 0128052414
Size: 48.50 MB
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Insights into Enzyme Mechanisms and Functions from Experimental and Computational Methods is the latest volume in the popular Advances in Protein Chemistry and Structural Biology series, an essential resource for protein chemists. Each volume brings forth new information about protocols and analysis of proteins, with each thematically organized volume guest edited by leading experts in a broad range of protein-related topics. Provides cutting-edge developments in protein chemistry and structural biology Written by authorities in their respective fields Targeted to a wide audience of researchers, specialists, and students

Applied Chemoinformatics

Author: Thomas Engel
Publisher: John Wiley & Sons
ISBN: 3527806547
Size: 80.86 MB
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Edited by world-famous pioneers in chemoinformatics, this is a clearly structured and applications-oriented approach to the topic, providing up-to-date and focused information on the wide range of applications in this exciting field. The authors explain methods and software tools, such that the reader will not only learn the basics but also how to use the different software packages available. Experts describe applications in such different fields as structure-spectra correlations, virtual screening, prediction of active sites, library design, the prediction of the properties of chemicals, the development of new cosmetics products, quality control in food, the design of new materials with improved properties, toxicity modeling, assessment of the risk of chemicals, and the control of chemical processes. The book is aimed at advanced students as well as lectures but also at scientists that want to learn how chemoinformatics could assist them in solving their daily scientific tasks. Together with the corresponding textbook Chemoinformatics - Basic Concepts and Methods (ISBN 9783527331093) on the fundamentals of chemoinformatics readers will have a comprehensive overview of the field.

Dna Methyltransferases Role And Function

Author: Albert Jeltsch
Publisher: Springer
ISBN: 3319436244
Size: 64.58 MB
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DNA methyltransferases are important enzymes in a broad range of organisms. Dysfunction of DNA methyltransferases in humans leads to many severe diseases, including cancer. This book focuses on the biochemical properties of these enzymes, describing their structures and mechanisms in bacteria, humans and other species, including plants, and also explains the biological processes of reading of DNA methylation and DNA demethylation. It covers many emerging aspects of the biological roles of DNA methylation functioning as an essential epigenetic mark and describes the role of DNA methylation in diseases. Moreover, the book explains modern technologies, like targeted rewriting of DNA methylation by designed DNA methyltransferases, as well as technological applications of DNA methyltransferases in DNA labelling. Finally, the book summarizes recent methods for the analysis of DNA methylation in human DNA. Overall, this book represents a comprehensive state-of-the-art- work and is a must-have for advanced researchers in the field of DNA methylation and epigenetics.

Basic Principles Of Drug Discovery And Development

Author: Benjamin Blass
Publisher: Elsevier
ISBN: 012411525X
Size: 47.16 MB
Format: PDF
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Basic Principles of Drug Discovery and Development presents the multifaceted process of identifying a new drug in the modern era, providing comprehensive explanations of enabling technologies such as high throughput screening, structure based drug design, molecular modeling, pharmaceutical profiling, and translational medicine, all areas that have become critical steps in the successful development of marketable therapeutics. The text introduces the fundamental principles of drug discovery and development, also discussing important drug targets by class, in vitro screening methods, medicinal chemistry strategies in drug design, principles in pharmacokinetics and pharmacodynamics, animal models of disease states, clinical trial basics, and selected business aspects of the drug discovery process. It is designed to enable new scientists to rapidly understand the key fundamentals of drug discovery, including pharmacokinetics, toxicology, and intellectual property." Provides a clear explanation of how the pharmaceutical industry works Explains the complete drug discovery process, from obtaining a lead, to testing the bioactivity, to producing the drug, and protecting the intellectual propertyIdeal for anyone interested in learning about the drug discovery process and those contemplating careers in the industry Explains the transition process from academia or other industries

Synthesis Of Essential Drugs

Author: Ruben Vardanyan
Publisher: Elsevier
ISBN: 9780080462127
Size: 62.94 MB
Format: PDF
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Synthesis of Essential Drugs describes methods of synthesis, activity and implementation of diversity of all drug types and classes. With over 2300 references, mainly patent, for the methods of synthesis for over 700 drugs, along with the most widespread synonyms for these drugs, this book fills the gap that exists in the literature of drug synthesis. It provides the kind of information that will be of interest to those who work, or plan to begin work, in the areas of biologically active compounds and the synthesis of medicinal drugs. This book presents the synthesis of various groups of drugs in an order similar to that traditionally presented in a pharmacology curriculum. This was done with a very specific goal in mind – to harmonize the chemical aspects with the pharmacology curriculum in a manner useful to chemists. Practically every chapter begins with an accepted brief definition and description of a particular group of drugs, proposes their classification, and briefly explains the present model of their action. This is followed by a detailed discussion of methods for their synthesis. Of the thousands of drugs existing on the pharmaceutical market, the book mainly covers generic drugs that are included in the WHO’s Essential List of Drugs. For practically all of the 700+ drugs described in the book, references (around 2350) to the methods of their synthesis are given along with the most widespread synonyms. Synthesis of Essential Drugs is an excellent handbook for chemists, biochemists, medicinal chemists, pharmacists, pharmacologists, scientists, professionals, students, university libraries, researchers, medical doctors and students, and professionals working in medicinal chemistry. * Provides a brief description of methods of synthesis, activity and implementation of all drug types * Includes synonyms * Includes over 2300 references

Foodinformatics

Author: Karina Martinez-Mayorga
Publisher: Springer
ISBN: 3319102265
Size: 47.65 MB
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The explosion in the generation of information parallels the explosion of computational resources. The use of computers to collect, store and manipulate chemical information is at the heart of chemoinformatics. These methodologies, whose main target thus far has been the pharmaceutical field, are general and can be applied to other types of chemical data sets, such as those containing food chemicals. While the use of chemical information methodologies to address food-related challenges is still in its infancy, interest is growing and will continue to do so as the methods prove useful, particularly for providing practical solutions to food industry challenges. Foodinformatics gives an overview of basic concepts, applications, tools and perspectives of the emerging field of foodinformatics. The book is an important addition to the literature and will be of interest of food chemists, nutritionists, informaticians and scientists of related fields. About the Editors Karina Martínez-Mayorga, Instituto de Química, UNAM, Mexico City, México and Torrey Pines Institute for Molecular Studies, Port St. Lucie, FL, USA José Luis Medina-Franco, Instituto de Química, UNAM, México City, México, and Torrey Pines Institute for Molecular Studies, Port St. Lucie, FL, USA

Personalized Epigenetics

Author: Trygve Tollefsbol
Publisher: Academic Press
ISBN: 0128004363
Size: 21.77 MB
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Personalized Epigenetics discusses the core translatability of epigenetics to health management of individuals who have unique variations in their epigenetic signatures that can guide both disorder and disease prevention and therapy. The book details inter-individual variability in the major epigenetic process in humans consisting of DNA methylation, histone modifications, and noncoding RNA, and the diagnostic, prognostic, and therapeutic potential of the field, it also reviews the impact of the environment on epigenetic variations among individuals and the role of pharmacology and drug development in personalized epigenetics. Most importantly, the text covers personalized epigenetics from a disease-oriented perspective, presenting chapters that provide advances in widespread disorders or diseases, including diabetes, cancer, autoimmune disorders, obesity, cardiovascular diseases, neurological disorders, and pain management. Discusses the core translatability of epigenetics to health management of individuals who have unique variations in their epigenetic signatures Details inter-individual variability in the major epigenetic process in humans consisting of DNA methylation, histone modifications, and noncoding RNA, and the consequent diagnostic, prognostic and therapeutic potential of the field Reviews the impact of the environment on epigenetic variations among individuals and the roles of pharmacology and drug development Devotes several chapters to the advances made in widespread disorders or diseases, including diabetes, cancer, autoimmune disorders, obesity, cardiovascular diseases, neurological disorders, and pain management

Chemometrics Applications And Research

Author: Andrew G. Mercader
Publisher: CRC Press
ISBN: 1498722598
Size: 65.46 MB
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This important new book provides innovative material, including peer-reviewed chapters and survey articles on new applied research and development, in the scientifically important field of QSAR in medicinal chemistry. QSAR is a growing field because available computing power is continuously increasing, QSAR’s potential is enormous, limited only by the quantity and quality of the available experimental input, which are also continuously improving. The number of possible structures for the design of new organic compounds is difficult to imagine, and QSAR helps to predict their activities even before synthesis. The book provides a wealth of valuable information and: • Presents an overview of recent developments in QSAR methodologies along with a brief history of QSAR • Covers the available web resource tools and in silico techniques used in virtual screening and drug discovery processes, compiling an extensive review of web resources in the following categories: databases related to chemical compounds, drug targets, and ADME/toxicity prediction; molecular modeling and drug designing; virtual screening; pharmacophore generation; molecular descriptor calculation software; software for quantum mechanics; ligand binding affinities (docking); and software related to ADME/toxicity prediction • Reviews the rm2 as a more stringent measure for the assessment of model predictivity compared to traditional validation metrics, being specifically important since validation is a crucial step in any QSAR study • Presents linear model improvement techniques that take into account the conformation flexibility of the modeled molecules • Summarizes the building processes of four different pharmacophore models: common-feature, 3D-QSAR, protein-, and protein-ligand complexes • Shows the role of different conceptual density functional theory based chemical reactivity descriptors, such as hardness, electrophilicity, net electrophilicity, and philicity in the design of different QSAR/QSPR/QSTR models • Reviews the use of chemometrics in PPAR research highlighting its substantial contribution in identifying essential structural characteristics and understanding the mechanism of action • Presents the structures and QSARs of antimicrobial and immunosuppressive cyclopeptides, discussing the balance of antimicrobial and haemolytic activities for designing new antimicrobial cyclic peptides • Shows the relationship between DFT global descriptors and experimental toxicity of a selected group of polychlorinated biphenyls, exploring the efficacy of three DFT descriptors • Reviews the applications of Quantitative Structure-Relative Sweetness Relationships (QSRSR), showing that the last decade was marked by an increase in the number of studies regarding QSAR applications for both understanding the sweetness mechanism and synthesizing novel sweetener compounds for the food additive industry The wide coverage makes this book an excellent reference for those in chemistry, pharmacology, and medicine as well as for research centers, governmental organizations, pharmaceutical companies, and health and environmental control organizations.

Small Molecule Medicinal Chemistry

Author: Werngard Czechtizky
Publisher: John Wiley & Sons
ISBN: 1118771575
Size: 13.99 MB
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Stressing strategic and technological solutions to medicinal chemistry challenges, this book presents methods and practices for optimizing the chemical aspects of drug discovery. Chapters discuss benefits, challenges, case studies, and industry perspectives for improving drug discovery programs with respect to quality and costs. • Focuses on small molecules and their critical role in medicinal chemistry, reviewing chemical and economic advantages, challenges, and trends in the field from industry perspectives • Discusses novel approaches and key topics, like screening collection enhancement, risk sharing, HTS triage, new lead finding approaches, diversity-oriented synthesis, peptidomimetics, natural products, and high throughput medicinal chemistry approaches • Explains how to reduce design-make-test cycle times by integrating medicinal chemistry, physical chemistry, and ADME profiling techniques • Includes descriptive case studies, examples, and applications to illustrate new technologies and provide step-by-step explanations to enable them in a laboratory setting