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Quantitative Structure Property Relationships In Large Descriptor Spaces
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Book Synopsis Advances in Heterocyclic Chemistry by :
Download or read book Advances in Heterocyclic Chemistry written by and published by Academic Press. This book was released on 2016-07-20 with total page 366 pages. Available in PDF, EPUB and Kindle. Book excerpt: Advances in Heterocyclic Chemistry is the definitive series in the field—one of great importance to organic chemists, polymer chemists, and many biological scientists. Because biology and organic chemistry increasingly intersect, the associated nomenclature also is being used more frequently in explanations. Written by established authorities in the field from around the world, this comprehensive review combines descriptive synthetic chemistry and mechanistic insight to yield an understanding of how chemistry drives the preparation and useful properties of heterocyclic compounds. - Considered the definitive serial in the field of heterocyclic chemistry - Serves as the go-to reference for organic chemists, polymer chemists, and many biological scientists - Provides the latest comprehensive reviews written by established authorities in the field - Combines descriptive synthetic chemistry and mechanistic insight to enhance understanding of how chemistry drives the preparation and useful properties of heterocyclic compounds
Book Synopsis Industrial Applications of the Quantitative Structure-property Relationships by : Ruslan Petrukhin
Download or read book Industrial Applications of the Quantitative Structure-property Relationships written by Ruslan Petrukhin and published by . This book was released on 2001 with total page 168 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Author :Radislav A. Potyrailo Publisher :Springer Science & Business Media ISBN 13 :1441989897 Total Pages :642 pages Book Rating :4.4/5 (419 download)
Book Synopsis High-Throughput Analysis by : Radislav A. Potyrailo
Download or read book High-Throughput Analysis written by Radislav A. Potyrailo and published by Springer Science & Business Media. This book was released on 2012-12-06 with total page 642 pages. Available in PDF, EPUB and Kindle. Book excerpt: This book, edited by Potyrailo and Amis, addresses a new paradigm-shifting approach in the search for new materials-Combinatorial Materials Science. One way to consider such an approach is to imagine an adventurous chef who decides to look for new entrees by cooking food ingredients in many pots using different combinations in every pot, and boil ing, steaming, or frying them in various ways. Although most of the pots will not have the tastiest food ever devised, some recipes will taste intriguing, and some eventually will lead to a discovery of a new fascinating cuisine. Of course, having a skilled chef design the com binatorial formulation will certainly be helpful in ensuring a successful outcome. Similar to food, each engineering material is a complex product of its chemical composition, structure, and processing. Generally, each of these components matters---change one and you get another material. Most of these "new" materials will be less good than ones we use now since existing materials have been refined with the extensive work of scientists and engi neers. At the same time if one prepares diverse materials like our adventurous chef, chang ing material composition, processing conditions and time, etc. , some of these materials will be superior to existing ones and a few might represent breakout technology.
Book Synopsis Molecular Descriptors in QSAR/QSPR by : Mati Karelson
Download or read book Molecular Descriptors in QSAR/QSPR written by Mati Karelson and published by Wiley-Interscience. This book was released on 2000-02-24 with total page 456 pages. Available in PDF, EPUB and Kindle. Book excerpt: Molecular descriptors are mathematical values that describe the structure or shape of molecules, helping predict the activity and properties of molecules in complex experiments. This book describes the equations known as QSAR (quantitative structure-activity relationships) and QSPR (quantitative structure-property relationships), showing how they can be used productively in a wide range of industries.
Book Synopsis Understanding the Basics of QSAR for Applications in Pharmaceutical Sciences and Risk Assessment by : Kunal Roy
Download or read book Understanding the Basics of QSAR for Applications in Pharmaceutical Sciences and Risk Assessment written by Kunal Roy and published by Academic Press. This book was released on 2015-03-03 with total page 494 pages. Available in PDF, EPUB and Kindle. Book excerpt: Understanding the Basics of QSAR for Applications in Pharmaceutical Sciences and Risk Assessment describes the historical evolution of quantitative structure-activity relationship (QSAR) approaches and their fundamental principles. This book includes clear, introductory coverage of the statistical methods applied in QSAR and new QSAR techniques, such as HQSAR and G-QSAR. Containing real-world examples that illustrate important methodologies, this book identifies QSAR as a valuable tool for many different applications, including drug discovery, predictive toxicology and risk assessment. Written in a straightforward and engaging manner, this is the ideal resource for all those looking for general and practical knowledge of QSAR methods. - Includes numerous practical examples related to QSAR methods and applications - Follows the Organization for Economic Co-operation and Development principles for QSAR model development - Discusses related techniques such as structure-based design and the combination of structure- and ligand-based design tools
Book Synopsis Molecular Descriptors for Chemoinformatics by : Roberto Todeschini
Download or read book Molecular Descriptors for Chemoinformatics written by Roberto Todeschini and published by John Wiley & Sons. This book was released on 2009-10-30 with total page 1257 pages. Available in PDF, EPUB and Kindle. Book excerpt: The number-one reference on the topic now contains a wealth of new data: The entire relevant literature over the past six years has been painstakingly surveyed, resulting in hundreds of new descriptors being added to the list, and some 3,000 new references in the bibliography section. Volume 1 contains an alphabetical listing of more than 3300 descriptors and related terms for chemoinformatic analysis of chemical compound properties, while the second volume lists over 6,000 references selected from 450 journals. To make the data even more accessible, the introductory section has been completely re-written and now contains several "walk-through" reading lists of selected keywords for novice users.
Book Synopsis Specification of the Minimum, Sufficient and Significant Set of Descriptors for General Description of Solvent Effects by : Natalia Palm
Download or read book Specification of the Minimum, Sufficient and Significant Set of Descriptors for General Description of Solvent Effects written by Natalia Palm and published by . This book was released on 2001 with total page 142 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Book Synopsis Pharmaceutical Chemistry [GPAT] – Books [Study Notes] 3 in 1 Books with 2000+ Question Answer As Per Updated Syllabus by : DIWAKAR EDUCATION HUB
Download or read book Pharmaceutical Chemistry [GPAT] – Books [Study Notes] 3 in 1 Books with 2000+ Question Answer As Per Updated Syllabus written by DIWAKAR EDUCATION HUB and published by DIWAKAR EDUCATION HUB. This book was released on 2022-04-01 with total page 800 pages. Available in PDF, EPUB and Kindle. Book excerpt: Pharmaceutical Chemistry [GPAT] – Books [Study Notes] 3 Books with 2000+ Question Answer As Per Updated Syllabus Design by Expert Faculties for Secure 152 Marks in Graduate Pharmacy Aptitude Test [ Asked 38 MCQ in Exam] Highlights of Books – As Per Updated Syllabus Graduate Pharmacy Aptitude Test 3 Booklets theory + MCQ In Each Book given 6 to 7 Chapters in Details [Total 14] Covered Two Types of Chemistry – [1] Pharmaceutical Inorganic Chemistry [2] Medicinal Chemistry Total 2000 + Questions Answer [ Numerical with Explanation] Design by Pharma Professor & Topper Qualified Students Total 3 Booklets For Secured 152 Marks in Exam For More Details Call/Whats App -7310762592,7078549303
Book Synopsis Chemoinformatics by : Jürgen Bajorath
Download or read book Chemoinformatics written by Jürgen Bajorath and published by Springer Science & Business Media. This book was released on 2008-02-04 with total page 530 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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).
Book Synopsis Informatics for Materials Science and Engineering by : Krishna Rajan
Download or read book Informatics for Materials Science and Engineering written by Krishna Rajan and published by Butterworth-Heinemann. This book was released on 2013-07-10 with total page 542 pages. Available in PDF, EPUB and Kindle. Book excerpt: Materials informatics: a 'hot topic' area in materials science, aims to combine traditionally bio-led informatics with computational methodologies, supporting more efficient research by identifying strategies for time- and cost-effective analysis. The discovery and maturation of new materials has been outpaced by the thicket of data created by new combinatorial and high throughput analytical techniques. The elaboration of this "quantitative avalanche"—and the resulting complex, multi-factor analyses required to understand it—means that interest, investment, and research are revisiting informatics approaches as a solution. This work, from Krishna Rajan, the leading expert of the informatics approach to materials, seeks to break down the barriers between data management, quality standards, data mining, exchange, and storage and analysis, as a means of accelerating scientific research in materials science. This solutions-based reference synthesizes foundational physical, statistical, and mathematical content with emerging experimental and real-world applications, for interdisciplinary researchers and those new to the field. - Identifies and analyzes interdisciplinary strategies (including combinatorial and high throughput approaches) that accelerate materials development cycle times and reduces associated costs - Mathematical and computational analysis aids formulation of new structure-property correlations among large, heterogeneous, and distributed data sets - Practical examples, computational tools, and software analysis benefits rapid identification of critical data and analysis of theoretical needs for future problems
Book Synopsis Fundamental QSARs for Metal Ions by : John D. Walker
Download or read book Fundamental QSARs for Metal Ions written by John D. Walker and published by CRC Press. This book was released on 2012-12-13 with total page 305 pages. Available in PDF, EPUB and Kindle. Book excerpt: Fundamental QSARs for Metal Ions describes the basic and essential applications of quantitative structure–activity relationships (QSARs) for regulatory or industrial scientists who need to predict metal ion bioactivity. It includes 194 QSARs that have been used to predict metal ion toxicity and 86 QSARs that have been used to predict metal ion bioconcentration, biosorption, and binding. It is an excellent sourcebook for academic, industrial, and government scientists and policy makers, and provides a wealth of information on the biological and chemical activities of metal ions as they impact health and the environment. Fundamental QSARs for Metal Ions was designed for regulatory and regulated organizations that need to use QSARs to predict metal ion bioactivity, as they now do for organic chemicals. It has the potential to eliminate resources to test the toxicity of metal ions or to promulgate regulations that require toxicity testing of metal ions because the book illustrates how to construct QSARs to predict metal ion toxicity. In addition, the book: Provides a historical perspective and introduction to developing QSARs for metal ions Explains the electronic structures and atomic parameters of metals essential to understanding differences in chemical properties that influence cation toxicity, bioconcentration, biosorption, and binding Describes the chemical properties of metals that are used to develop QSARs for metal ions Illustrates the descriptors needed to develop metal ion-ligand binding QSARs Discusses 280 QSARs for metal ions Explains the differences between QSARs for metal ions and Biotic Ligand Models Lists the regulatory limits of metals and provides examples of regulatory applications Illustrates how to construct QSARs for metal ions Dr. John D. Walker is the winner of the 2013 SETAC Government Service Award.
Book Synopsis Advances in QSAR Modeling by : Kunal Roy
Download or read book Advances in QSAR Modeling written by Kunal Roy and published by Springer. This book was released on 2017-05-22 with total page 555 pages. Available in PDF, EPUB and Kindle. Book excerpt: The book covers theoretical background and methodology as well as all current applications of Quantitative Structure-Activity Relationships (QSAR). Written by an international group of recognized researchers, this edited volume discusses applications of QSAR in multiple disciplines such as chemistry, pharmacy, environmental and agricultural sciences addressing data gaps and modern regulatory requirements. Additionally, the applications of QSAR in food science and nanoscience have been included – two areas which have only recently been able to exploit this versatile tool. This timely addition to the series is aimed at graduate students, academics and industrial scientists interested in the latest advances and applications of QSAR.
Book Synopsis Molecular Analysis and Genome Discovery by : Ralph Rapley
Download or read book Molecular Analysis and Genome Discovery written by Ralph Rapley and published by John Wiley & Sons. This book was released on 2005-09-01 with total page 391 pages. Available in PDF, EPUB and Kindle. Book excerpt: This advanced level textbook provides a comprehensive overview ofrecent developments in the area of molecular based diagnostics(including nucleic acids, biosensors and immunoessays) of diseasemarkers. It also covers the impact of techniques such as in vitronucleic acid amplifications (e.g. PCR) and other amplificationmethods, as well as gene and biochip production and automatedtechniques such as fluorescent sequencing. The book discusses key concepts where new and merging areas,including pharmacogenomics, proteomics and functional genomics, arebeing researched and developed. In addition, examples are givenwhere this new area of bioscience has or may be successfullyapplied.
Download or read book Chemoinformatics written by Thomas Engel and published by John Wiley & Sons. This book was released on 2018-05-18 with total page 719 pages. Available in PDF, EPUB and Kindle. Book excerpt: This essential guide to the knowledge and tools in the field includes everything from the basic concepts to modern methods, while also forming a bridge to bioinformatics. The textbook offers a very clear and didactical structure, starting from the basics and the theory, before going on to provide an overview of the methods. Learning is now even easier thanks to exercises at the end of each section or chapter. Software tools are explained in detail, so that the students not only learn the necessary theoretical background, but also how to use the different software packages available. The wide range of applications is presented in the corresponding book Applied Chemoinformatics - Achievements and Future Opportunities (ISBN 9783527342013). For Master and PhD students in chemistry, biochemistry and computer science, as well as providing an excellent introduction for other newcomers to the field.
Book Synopsis Computational Design of Chemicals for the Control of Mosquitoes and Their Diseases by : James Devillers
Download or read book Computational Design of Chemicals for the Control of Mosquitoes and Their Diseases written by James Devillers and published by CRC Press. This book was released on 2017-12-15 with total page 473 pages. Available in PDF, EPUB and Kindle. Book excerpt: There is a compelling need for new drugs and efficient treatments against mosquito-borne diseases. Environmentally safe, but effective insecticides that address the problems of resistance are required. Computational Design of Chemicals for the Control of Mosquitoes and Their Diseases explains how the search for new substances effective against mosquitoes and their diseases has benefited from the use of in silico techniques. QSAR modeling is suited to identify the key structural features and/or physicochemical properties explaining an activity and to propose candidate molecules for further evaluation by laboratory tests. Homology modeling is useful to approximate the 3D structure of proteins of interest. Pharmacophore modeling is a powerful means to capture the chemical features responsible for an activity and to identify new potentially active compounds via the virtual screening of databases. Fugacity modeling and a wealth of other modeling paradigms are useful for risk assessment in vector borne disease control.
Book Synopsis Predicting Chemical Toxicity and Fate by : Mark T.D. Cronin
Download or read book Predicting Chemical Toxicity and Fate written by Mark T.D. Cronin and published by CRC Press. This book was released on 2004-05-10 with total page 474 pages. Available in PDF, EPUB and Kindle. Book excerpt: Quantitative Structure-Activity Relationships (QSARs) are increasingly used to predict the harmful effects of chemicals to humans and the environment. The increased use of these methods in a variety of areas (academic, industrial, regulatory) results from a realization that very little toxicological or fate data is available on the vast amount of chemicals to which humans and the environment are exposed. Predicting Chemical Toxicity and Fate provides a comprehensive explanation of the state-of-the-art methods that are available to predict the effects of chemicals on humans and the environment. It describes the use of predictive methods to estimate the physiochemical properties, biological activities, and fate of chemicals. The methods described may be used to predict the properties of drugs before their development, and to predict the environmental effects of chemicals. These methods also reduce the cost of product development and the need for animal testing. This book fills an obvious need by providing a comprehensive explanation of these prediction methods. It is a practical book that illustrates the use of these techniques in real life scenarios. This book will demystify QSARs for those students unsure of them, and professionals in environmental toxicology and chemistry will find this a useful reference in their everyday working lives.
Book Synopsis Combinatorial Materials Science by : Marc D. Porter
Download or read book Combinatorial Materials Science written by Marc D. Porter and published by John Wiley & Sons. This book was released on 2007-08-17 with total page 247 pages. Available in PDF, EPUB and Kindle. Book excerpt: Combinatorial Materials Science describes new developments and research results in catalysts, biomaterials, and nanomaterials, together with informatics approaches to the analysis of Combinatorial Science (CombiSci) data. CombiSci has been used extensively in the pharmaceutical industry, but there is enormous potential in its application to materials design and characterization. Addressing advances and applications in both fields, Combinatorial Materials Science: Integrates the scientific fundamentals and interdisciplinary underpinnings required to develop and apply CombiSci concepts Discusses the development and use of CombiSci for the systematic and accelerated investigation of new phenomena and of the complex structure-function interplay in materials Covers the development of new library design strategies for materials processing and for high-throughput tools for rapid sampling Uses a unique, unified approach of applying combinatorial methods to unravel the non-linear structure-function relationships in diverse materials (both hard and soft), together with advances in informatics With chapters written by leading researchers in their specialty areas, this authoritative guide is a must-have resource for scientists and engineers in materials science research, biochemists, chemists, immunologists, cell biologists, polymer scientists, chemical and mechanical engineers, statisticians, and computer scientists. It is also a great text for graduate-level courses in materials science/engineering, polymer science, chemical engineering, and chemistry.
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