Download or read book Combinatorial Library written by Lisa B. English and published by Springer Science & Business Media. This book was released on 2008-02-04 with total page 380 pages. Available in PDF, EPUB and Kindle. Book excerpt: The continued successes of large- and small-scale genome sequencing projects are increasing the number of genomic targets available for drug d- covery at an exponential rate. In addition, a better understanding of molecular mechanisms—such as apoptosis, signal transduction, telomere control of ch- mosomes, cytoskeletal development, modulation of stress-related proteins, and cell surface display of antigens by the major histocompatibility complex m- ecules—has improved the probability of identifying the most promising genomic targets to counteract disease. As a result, developing and optimizing lead candidates for these targets and rapidly moving them into clinical trials is now a critical juncture in pharmaceutical research. Recent advances in com- natorial library synthesis, purification, and analysis techniques are not only increasing the numbers of compounds that can be tested against each specific genomic target, but are also speeding and improving the overall processes of lead discovery and optimization. There are two main approaches to combinatorial library production: p- allel chemical synthesis and split-and-mix chemical synthesis. These approaches can utilize solid- or solution-based synthetic methods, alone or in combination, although the majority of combinatorial library synthesis is still done on solid support. In a parallel synthesis, all the products are assembled separately in their own reaction vessels or microtiter plates. The array of rows and columns enables researchers to organize the building blocks to be c- bined, and provides an easy way to identify compounds in a particular well.

Download or read book Privileged Scaffolds in Medicinal Chemistry written by Stefan Bräse and published by Royal Society of Chemistry. This book was released on 2015-11-20 with total page 486 pages. Available in PDF, EPUB and Kindle. Book excerpt: This book addresses the various classes of privileged scaffolds and covers the history of their discovery and use.

Download or read book The Organic Chemistry of Drug Design and Drug Action written by Richard B. Silverman and published by Elsevier. This book was released on 2012-12-02 with total page 650 pages. Available in PDF, EPUB and Kindle. Book excerpt: Standard medicinal chemistry courses and texts are organized by classes of drugs with an emphasis on descriptions of their biological and pharmacological effects. This book represents a new approach based on physical organic chemical principles and reaction mechanisms that allow the reader to extrapolate to many related classes of drug molecules. The Second Edition reflects the significant changes in the drug industry over the past decade, and includes chapter problems and other elements that make the book more useful for course instruction. - New edition includes new chapter problems and exercises to help students learn, plus extensive references and illustrations - Clearly presents an organic chemist's perspective of how drugs are designed and function, incorporating the extensive changes in the drug industry over the past ten years - Well-respected author has published over 200 articles, earned 21 patents, and invented a drug that is under consideration for commercialization

Download or read book Combinatorial Library Design and Evaluation written by Arup Ghose and published by CRC Press. This book was released on 2001-06-26 with total page 658 pages. Available in PDF, EPUB and Kindle. Book excerpt: This text traces developments in rational drug discovery and combinatorial library design with contributions from 50 leading scientists in academia and industry who offer coverage of basic principles, design strategies, methodologies, software tools and algorithms, and applications. It outlines the fundamentals of pharmacophore modelling and 3D Quantitative Structure-Activity Relationships (QSAR), classical QSAR, and target protein structure-based design methods.

Download or read book In Silico Medicinal Chemistry written by Nathan Brown and published by Royal Society of Chemistry. This book was released on 2015-10-30 with total page 232 pages. Available in PDF, EPUB and Kindle. Book excerpt: Covering computational tools in drug design using techniques from chemoinformatics, molecular modelling and computational chemistry, this book explores these methodologies and applications of in silico medicinal chemistry. The first part of the book covers molecular representation methods in computing in terms of chemical structure, together with guides on common structure file formats. The second part examines commonly used classes of molecular descriptors. The third part provides a guide to statistical learning methods using chemical structure data, covering topics such as similarity searching, clustering and diversity selection, virtual library design, ligand docking and de novo design. The final part of the book summarises the application of methods to the different stages of drug discovery, from target ID, through hit finding and hit-to-lead, to lead optimisation. This book is a practical introduction to the subject for researchers new to the fields of chemoinformatics, molecular modelling and computational chemistry.

Download or read book Rational Drug Design written by Abby L. Parrill and published by . This book was released on 1999 with total page 410 pages. Available in PDF, EPUB and Kindle. Book excerpt: This book is an overview of current progress in drug design. It focuses on energetics of drug interactions with solvents and biomolecules, applications of traditional drug design methods, and related evolutionary algorithms.

Download or read book Chemical Library Design written by Joe Zhongxiang Zhou and published by Humana Press. This book was released on 2010-10-30 with total page 340 pages. Available in PDF, EPUB and Kindle. Book excerpt: Chemical library technologies have brought about dramatic changes in the drug discovery process, and, though still evolving, they have become an integral part of ongoing drug discovery research. In Chemical Library Design, experts in the field provide methods and detailed protocols delving into this key process of selecting useful, biologically relevant compounds from large pools of synthesizable candidates. This compendium includes chapters on historical overviews, state-of-the-art methodologies, including structure-based and fragment-based library design, practical software tools, and successful and important applications of chemical library design. As a volume in the popular Methods in Molecular BiologyTM series, the thorough contributions provide the kind of meticulous description and implementation advice that is crucial for getting optimal results. Authoritative and cutting-edge, Chemical Library Design is an ideal reference for all scientists seeking the technology needed to aid in the search for new and vital drugs.

Download or read book Design of Experiments in Chemical Engineering written by Zivorad R. Lazic and published by John Wiley & Sons. This book was released on 2006-03-06 with total page 620 pages. Available in PDF, EPUB and Kindle. Book excerpt: While existing books related to DOE are focused either on process or mixture factors or analyze specific tools from DOE science, this text is structured both horizontally and vertically, covering the three most common objectives of any experimental research: * screening designs * mathematical modeling, and * optimization. Written in a simple and lively manner and backed by current chemical product studies from all around the world, the book elucidates basic concepts of statistical methods, experiment design and optimization techniques as applied to chemistry and chemical engineering. Throughout, the focus is on unifying the theory and methodology of optimization with well-known statistical and experimental methods. The author draws on his own experience in research and development, resulting in a work that will assist students, scientists and engineers in using the concepts covered here in seeking optimum conditions for a chemical system or process. With 441 tables, 250 diagrams, as well as 200 examples drawn from current chemical product studies, this is an invaluable and convenient source of information for all those involved in process optimization.

Download or read book De novo Molecular Design written by Gisbert Schneider and published by John Wiley & Sons. This book was released on 2013-10-10 with total page 540 pages. Available in PDF, EPUB and Kindle. Book excerpt: Systematically examining current methods and strategies, this ready reference covers a wide range of molecular structures, from organic-chemical drugs to peptides, Proteins and nucleic acids, in line with emerging new drug classes derived from biomacromolecules. A leader in the field and one of the pioneers of this young discipline has assembled here the most prominent experts from across the world to provide first-hand knowledge. While most of their methods and examples come from the area of pharmaceutical discovery and development, the approaches are equally applicable for chemical probes and diagnostics, pesticides, and any other molecule designed to interact with a biological system. Numerous images and screenshots illustrate the many examples and method descriptions. With its broad and balanced coverage, this will be the firststop resource not only for medicinal chemists, biochemists and biotechnologists, but equally for bioinformaticians and molecular designers for many years to come. From the content: * Reaction-driven de novo design * Adaptive methods in molecular design * Design of ligands against multitarget profiles * Free energy methods in ligand design * Fragment-based de novo design * Automated design of focused and target family-oriented compound libraries * Molecular de novo design by nature-inspired computing * 3D QSAR approaches to de novo drug design * Bioisosteres in de novo design * De novo design of peptides, proteins and nucleic acid structures, including RNA aptamers and many more.

Download or read book Chemical Design of Responsive Microgels written by Andrij Pich and published by Springer Science & Business Media. This book was released on 2010-10-08 with total page 175 pages. Available in PDF, EPUB and Kindle. Book excerpt: Microgels by Precipitation Polymerization: Synthesis, Characterization, and Functionalization, by A. Pich and W. Richtering * Hydrogels in Miniemulsions, by K. Landfester and A. Musyanovych * Nano- and Microgels Through Addition Reactions of Functional Oligomers and Polymers, by K. Albrecht, M. Moeller, and J. Groll * Synthesis of Microgels by Radiation Methods, by F. Krahl and K.-F. Arndt * Microgels as Nanoreactors: Applications in Catalysis, by N. Welsch, M.s Ballauff, and Y. Lu

Download or read book Annual Reports in Computational Chemistry written by and published by Elsevier. This book was released on 2015-11-29 with total page 438 pages. Available in PDF, EPUB and Kindle. Book excerpt: Annual Reports in Computational Chemistry provides timely and critical reviews of important topics in computational chemistry as applied to all chemical disciplines. Topics covered include quantum chemistry, molecular mechanics, force fields, chemical education, and applications in academic and industrial settings. Focusing on the most recent literature and advances in the field, each article covers a specific topic of importance to computational chemists. - Quantum chemistry - Molecular mechanics - Force fields - Chemical education and applications in academic and industrial settings

Download or read book Chemical Reactor Design written by Juan A. Conesa and published by John Wiley & Sons. This book was released on 2019-12-04 with total page 350 pages. Available in PDF, EPUB and Kindle. Book excerpt: A guide to the technical and calculation problems of chemical reactor analysis, scale-up, catalytic and biochemical reactor design Chemical Reactor Design offers a guide to the myriad aspects of reactor design including the use of numerical methods for solving engineering problems. The author - a noted expert on the topic - explores the use of transfer functions to study residence time distributions, convolution and deconvolution curves for reactor characterization, forced-unsteady-state-operation, scale-up of chemical reactors, industrial catalysis, design of multiphasic reactors, biochemical reactors design, as well as the design of multiphase gas-liquid-solid reactors. Chemical Reactor Design contains several examples of calculations and it gives special emphasis on the numerical solutions of differential equations by using the finite differences approximation, which offers the background information for understanding other more complex methods. The book is designed for the chemical engineering academic community and includes case studies on mathematical modeling by using of MatLab software. This important book: - Offers an up-to-date insight into the most important developments in the field of chemical, catalytic, and biochemical reactor engineering - Contains new aspects such as the use of numerical methods for solving engineering problems, transfer functions to study residence time distributions, and more - Includes illustrative case studies on MatLab approach, with emphasis on numerical solution of differential equations using the finite differences approximation Written for chemical engineers, mechanical engineers, chemists in industry, complex chemists, bioengineers, and process engineers, Chemical Reactor Design addresses the technical and calculation problems of chemical reactor analysis, scale-up, as well as catalytic and biochemical reactor design.

Download or read book Conceptual Design of Chemical Processes written by James Merrill Douglas and published by McGraw-Hill Science, Engineering & Mathematics. This book was released on 1988 with total page 634 pages. Available in PDF, EPUB and Kindle. Book excerpt: This text explains the concepts behind process design. It uses a case study approach, guiding readers through realistic design problems, and referring back to these cases at the end of each chapter. Throughout, the author uses shortcut techniques that allow engineers to obtain the whole focus for a design in a very short period (generally less than two days).

Download or read book Frontiers in Computational Chemistry written by Zaheer Ul-Haq and published by Bentham Science Publishers. This book was released on 2017-02-22 with total page 372 pages. Available in PDF, EPUB and Kindle. Book excerpt: Frontiers in Computational Chemistry presents contemporary research on molecular modeling techniques used in drug discovery and the drug development process: computer aided molecular design, drug discovery and development, lead generation, lead optimization, database management, computer and molecular graphics, and the development of new computational methods or efficient algorithms for the simulation of chemical phenomena including analyses of biological activity. The third volume of this series features four chapters covering in silico approaches to computer aided drug design, modeling of platinum and adjuvant anti-cancer drugs, allostery in proteins and studies on the theory of chemical space in electron systems.

Download or read book Molecular Design written by Gisbert Schneider and published by John Wiley & Sons. This book was released on 2008-02-26 with total page 284 pages. Available in PDF, EPUB and Kindle. Book excerpt: Kleine Moleküle für Einsteiger: Dieser für Lehre und Selbststudium gleichermaßen geeignete Band behandelt den computergestützten Entwurf von Wirkstoffen, Enzyminhibitoren, Sonden und Markern für Biomoleküle und führt den Leser bis zum ersten eigenen De-Novo-Design eines funktionellen Moleküls. Gestützt auf lange Erfahrung im Molecular-Modeling-Umfeld erläutern die Autoren, welche Fragen mit den beschriebenen Methoden beantwortet werden können (und welche nicht).

Download or read book Chemoinformatics Approaches to Virtual Screening written by Alexandre Varnek and published by Royal Society of Chemistry. This book was released on 2008 with total page 356 pages. Available in PDF, EPUB and Kindle. Book excerpt: Chemoinformatics is broadly a scientific discipline encompassing the design, creation, organization, management, retrieval, analysis, dissemination, visualization and use of chemical information. It is distinct from other computational molecular modeling approaches in that it uses unique representations of chemical structures in the form of multiple chemical descriptors; has its own metrics for defining similarity and diversity of chemical compound libraries; and applies a wide array of statistical, data mining and machine learning techniques to very large collections of chemical compounds in order to establish robust relationships between chemical structure and its physical or biological properties. Chemoinformatics addresses a broad range of problems in chemistry and biology; however, the most commonly known applications of chemoinformatics approaches have been arguably in the area of drug discovery where chemoinformatics tools have played a central role in the analysis and interpretation of structure-property data collected by the means of modern high throughput screening. Early stages in modern drug discovery often involved screening small molecules for their effects on a selected protein target or a model of a biological pathway. In the past fifteen years, innovative technologies that enable rapid synthesis and high throughput screening of large libraries of compounds have been adopted in almost all major pharmaceutical and biotech companies. As a result, there has been a huge increase in the number of compounds available on a routine basis to quickly screen for novel drug candidates against new targets/pathways. In contrast, such technologies have rarely become available to the academic research community, thus limiting its ability to conduct large scale chemical genetics or chemical genomics research. However, the landscape of publicly available experimental data collection methods for chemoinformatics has changed dramatically in very recent years. The term "virtual screening" is commonly associated with methodologies that rely on the explicit knowledge of three-dimensional structure of the target protein to identify potential bioactive compounds. Traditional docking protocols and scoring functions rely on explicitly defined three dimensional coordinates and standard definitions of atom types of both receptors and ligands. Albeit reasonably accurate in many cases, conventional structure based virtual screening approaches are relatively computationally inefficient, which has precluded them from screening really large compound collections. Significant progress has been achieved over many years of research in developing many structure based virtual screening approaches. This book is the first monograph that summarizes innovative applications of efficient chemoinformatics approaches towards the goal of screening large chemical libraries. The focus on virtual screening expands chemoinformatics beyond its traditional boundaries as a synthetic and data-analytical area of research towards its recognition as a predictive and decision support scientific discipline. The approaches discussed by the contributors to the monograph rely on chemoinformatics concepts such as: -representation of molecules using multiple descriptors of chemical structures -advanced chemical similarity calculations in multidimensional descriptor spaces -the use of advanced machine learning and data mining approaches for building quantitative and predictive structure activity models -the use of chemoinformatics methodologies for the analysis of drug-likeness and property prediction -the emerging trend on combining chemoinformatics and bioinformatics concepts in structure based drug discovery The chapters of the book are organized in a logical flow that a typical chemoinformatics project would follow - from structure representation and comparison to data analysis and model building to applications of structure-property relationship models for hit identification and chemical library design. It opens with the overview of modern methods of compounds library design, followed by a chapter devoted to molecular similarity analysis. Four sections describe virtual screening based on the using of molecular fragments, 2D pharmacophores and 3D pharmacophores. Application of fuzzy pharmacophores for libraries design is the subject of the next chapter followed by a chapter dealing with QSAR studies based on local molecular parameters. Probabilistic approaches based on 2D descriptors in assessment of biological activities are also described with an overview of the modern methods and software for ADME prediction. The book ends with a chapter describing the new approach of coding the receptor binding sites and their respective ligands in multidimensional chemical descriptor space that affords an interesting and efficient alternative to traditional docking and screening techniques. Ligand-based approaches, which are in the focus of this work, are more computationally efficient compared to structure-based virtual screening and there are very few books related to modern developments in this field. The focus on extending the experiences accumulated in traditional areas of chemoinformatics research such as Quantitative Structure Activity Relationships (QSAR) or chemical similarity searching towards virtual screening make the theme of this monograph essential reading for researchers in the area of computer-aided drug discovery. However, due to its generic data-analytical focus there will be a growing application of chemoinformatics approaches in multiple areas of chemical and biological research such as synthesis planning, nanotechnology, proteomics, physical and analytical chemistry and chemical genomics.

Download or read book Pharmacoinformatics New developments and challenges in drug design written by José L. Medina-Franco and published by Frontiers Media SA. This book was released on 2024-08-08 with total page 146 pages. Available in PDF, EPUB and Kindle. Book excerpt: Pharmacoinformatics combines bio- and chemoinformatics approaches as well as artificial intelligence to support drug design and development at various stages, starting from preclinical research support to clinical trial design and execution support (stages I, II and III), as well as pharmacovigilance, pharmacoeconomics and personalized medicine. The rational use of these methods, combined with the relevant experimental approaches, is crucial to face the new challenges in drug design and development.