Cheminformatics And Its Applications
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Cheminformatics And Its Applications
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Author : Amalia Stefaniu
language : en
Publisher: BoD – Books on Demand
Release Date : 2020-07-15
Cheminformatics And Its Applications written by Amalia Stefaniu and has been published by BoD – Books on Demand this book supported file pdf, txt, epub, kindle and other format this book has been release on 2020-07-15 with Medical categories.
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.
Cheminformatics Qsar And Machine Learning Applications For Novel Drug Development
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Author : Kunal Roy
language : en
Publisher: Elsevier
Release Date : 2023-05-23
Cheminformatics Qsar And Machine Learning Applications For Novel Drug Development written by Kunal Roy and has been published by Elsevier this book supported file pdf, txt, epub, kindle and other format this book has been release on 2023-05-23 with Medical categories.
Cheminformatics, QSAR and Machine Learning Applications for Novel Drug Development aims at showcasing different structure-based, ligand-based, and machine learning tools currently used in drug design. It also highlights special topics of computational drug design together with the available tools and databases. The integrated presentation of chemometrics, cheminformatics, and machine learning methods under is one of the strengths of the book.The first part of the content is devoted to establishing the foundations of the area. Here recent trends in computational modeling of drugs are presented. Other topics present in this part include QSAR in medicinal chemistry, structure-based methods, chemoinformatics and chemometric approaches, and machine learning methods in drug design. The second part focuses on methods and case studies including molecular descriptors, molecular similarity, structure-based based screening, homology modeling in protein structure predictions, molecular docking, stability of drug receptor interactions, deep learning and support vector machine in drug design. The third part of the book is dedicated to special topics, including dedicated chapters on topics ranging from de design of green pharmaceuticals to computational toxicology. The final part is dedicated to present the available tools and databases, including QSAR databases, free tools and databases in ligand and structure-based drug design, and machine learning resources for drug design. The final chapters discuss different web servers used for identification of various drug candidates. Presents chemometrics, cheminformatics and machine learning methods under a single reference Showcases the different structure-based, ligand-based and machine learning tools currently used in drug design Highlights special topics of computational drug design and available tools and databases
Chemical Technology And Informatics In Chemistry With Applications
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Author : Alexander V. Vakhrushev
language : en
Publisher: CRC Press
Release Date : 2019-01-15
Chemical Technology And Informatics In Chemistry With Applications written by Alexander V. Vakhrushev and has been published by CRC Press this book supported file pdf, txt, epub, kindle and other format this book has been release on 2019-01-15 with Science categories.
This volume reflects the huge breadth and diversity in research and the application of industrial and engineering chemistry and cheminformatics. The book presents cutting-edge research developments and new insights that emphasize the vibrancy of industrial and engineering chemistry and cheminformatics today. The first section of the book focuses on new insights in engineering chemistry while the second part looks at the promising future and novel approaches in chemical informatics, which has vast implications for industrial and pharmaceutical applications. Several chapters examine various industrial processes for emerging materials and determine practical use under a wide range of conditions, helping to establish what is needed to produce a new generation of materials.
Chemoinformatics Approaches To Virtual Screening
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Author : Alexandre Varnek
language : en
Publisher: Royal Society of Chemistry
Release Date : 2008
Chemoinformatics Approaches To Virtual Screening written by Alexandre Varnek and has been published by Royal Society of Chemistry this book supported file pdf, txt, epub, kindle and other format this book has been release on 2008 with Computers categories.
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.
Chemoinformatics
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Author : Jürgen Bajorath
language : en
Publisher: Springer Science & Business Media
Release Date : 2008-02-04
Chemoinformatics written by Jürgen Bajorath and has been published by Springer Science & Business Media this book supported file pdf, txt, epub, kindle and other format this book has been release on 2008-02-04 with Medical categories.
In the literature, several terms are used synonymously to name the topic of this book: chem-, chemi-, or chemo-informatics. A widely recognized de- nition of this discipline is the one by Frank Brown from 1998 (1) who defined chemoinformatics as the combination of “all the information resources that a scientist needs to optimize the properties of a ligand to become a drug. ” In Brown’s definition, two aspects play a fundamentally important role: de- sion support by computational means and drug discovery, which distinguishes it from the term “chemical informatics” that was introduced at least ten years earlier and described as the application of information technology to ch- istry (not with a specific focus on drug discovery). In addition, there is of course “chemometrics,” which is generally understood as the application of statistical methods to chemical data and the derivation of relevant statistical models and descriptors (2). The pharmaceutical focus of many developments and efforts in this area—and the current popularity of gene-to-drug or si- lar paradigms—is further reflected by the recent introduction of such terms as “discovery informatics” (3), which takes into account that gaining kno- edge from chemical data alone is not sufficient to be ultimately successful in drug discovery. Such insights are well in accord with other views that the boundaries between bio- and chemoinformatics are fluid and that these d- ciplines should be closely combined or merged to significantly impact b- technology or pharmaceutical research (4).
Foodinformatics
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Author : Karina Martinez-Mayorga
language : en
Publisher: Springer
Release Date : 2014-11-21
Foodinformatics written by Karina Martinez-Mayorga and has been published by Springer this book supported file pdf, txt, epub, kindle and other format this book has been release on 2014-11-21 with Technology & Engineering categories.
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
Chemoinformatics In Drug Discovery
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Author : Tudor I. Oprea
language : en
Publisher: John Wiley & Sons
Release Date : 2006-03-06
Chemoinformatics In Drug Discovery written by Tudor I. Oprea and has been published by John Wiley & Sons this book supported file pdf, txt, epub, kindle and other format this book has been release on 2006-03-06 with Science categories.
This handbook provides the first-ever inside view of today's integrated approach to rational drug design. Chemoinformatics experts from large pharmaceutical companies, as well as from chemoinformatics service providers and from academia demonstrate what can be achieved today by harnessing the power of computational methods for the drug discovery process. With the user rather than the developer of chemoinformatics software in mind, this book describes the successful application of computational tools to real-life problems and presents solution strategies to commonly encountered problems. It shows how almost every step of the drug discovery pipeline can be optimized and accelerated by using chemoinformatics tools -- from the management of compound databases to targeted combinatorial synthesis, virtual screening and efficient hit-to-lead transition. An invaluable resource for drug developers and medicinal chemists in academia and industry.
Methodologies And Applications For Chemoinformatics And Chemical Engineering
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Author : Haghi, A. K.
language : en
Publisher: IGI Global
Release Date : 2013-05-31
Methodologies And Applications For Chemoinformatics And Chemical Engineering written by Haghi, A. K. and has been published by IGI Global this book supported file pdf, txt, epub, kindle and other format this book has been release on 2013-05-31 with Technology & Engineering categories.
In recent years, significant advances have been made in the development of chemistry and computer science integration into the fields of biomedical and chemical engineering, applying quantum principles to practical, macro-world science. Methodologies and Applications for Chemoinformatics and Chemical Engineering brings together innovative research, new concepts, and novel developments in the application of informatics tools for applied chemistry and computer science. This book is essential amongst chemists, engineers, and researchers in providing mutual communication between academics and industry professionals around the world.
Methodologies And Applications For Chemoinformatics And Chemical Engineering
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Author : A. K. Haghi
language : en
Publisher:
Release Date : 2013
Methodologies And Applications For Chemoinformatics And Chemical Engineering written by A. K. Haghi and has been published by this book supported file pdf, txt, epub, kindle and other format this book has been release on 2013 with Chemical engineering categories.
"This book brings together innovative research, new concepts, and novel developments in the application of informatics tools for applied chemistry and computer science"--
Computers And Their Applications To Chemistry
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Author : Ramesh Kumari
language : en
Publisher: CRC Press
Release Date : 2002
Computers And Their Applications To Chemistry written by Ramesh Kumari and has been published by CRC Press this book supported file pdf, txt, epub, kindle and other format this book has been release on 2002 with Computers categories.
It's not just test tubes and Bunsen burners anymore. Computers now rank at or near the top of the list of a chemist's most indispensable tools, and it's safe to say that no chemistry student will get very far without a good working knowledge of computers and the concepts of computer programming. Designed specifically to ensure undergraduate chemistry students have this basic proficiency, Computers and Their Applications to Chemistry introduces the fundamentals of computers, then builds a solid foundation in programming using the BASIC programming language and simple examples from chemistry. The author's straightforward approach moves smoothly from simple to complex ideas, from elementary input/output statements through data string manipulation and searching methods to graphics and numerical methods. The last two chapters discuss a variety of available software packages particularly useful in chemistry. Each chapter includes a number of solved examples followed by a set of review questions that reinforce and stimulate interest in the ideas presented.