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Author: Markus C. Hemmer
Publisher: CRC Press
ISBN: 1420053248
Category : Computers
Languages : en
Pages : 418
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Book Description
Expert systems allow scientists to access, manage, and apply data and specialized knowledge from various disciplines to their own research. Expert Systems in Chemistry Research explains the general scientific basis and computational principles behind expert systems and demonstrates how they can improve the efficiency of scientific workflows
Author: Markus C. Hemmer
Publisher: CRC Press
ISBN: 1420053248
Category : Computers
Languages : en
Pages : 418
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Book Description
Expert systems allow scientists to access, manage, and apply data and specialized knowledge from various disciplines to their own research. Expert Systems in Chemistry Research explains the general scientific basis and computational principles behind expert systems and demonstrates how they can improve the efficiency of scientific workflows
Author: Dr Antonije E. Onjia
Publisher: Tehnološko-metalurški falkultet, Beograd, Institut za nuklearne nauke VINČA
ISBN: 8674013384
Category :
Languages : en
Pages : 151
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Book Description
Author: Ion Măndoiu
Publisher: Springer Science & Business Media
ISBN: 3540720308
Category : Science
Languages : en
Pages : 1331
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Book Description
This book constitutes the refereed proceedings of the Third International Symposium on Bioinformatics Research and Applications, ISBRA 2007, held in Atlanta, GA, USA in May 2007. The 55 revised full papers presented together with three invited talks cover a wide range of topics, including clustering and classification, gene expression analysis, gene networks, genome analysis, motif finding, pathways, protein structure prediction, protein domain interactions, phylogenetics, and software tools.
Author: Kenny B. Lipkowitz
Publisher: John Wiley & Sons
ISBN: 0470126213
Category : Science
Languages : en
Pages : 370
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Book Description
Volume 16 Reviews In Computational Chemistry Kenny B. Lipkowitz and Donald B. Boyd The focus of this book is on methods useful in molecular design. Tutorials and reviews span (1) methods for designing compound libraries for combinatorial chemistry and high throughput screening, (2) the workings of artificial neural networks and their use in chemistry, (3) force field methods for modeling materials and designing new substances, and (4) free energy perturbation methods of practical usefulness in ligand design. From Reviews of the Series "This series spans all the subdisciplines in the field, from techniques to practical applications, and includes reviews from many of the acknowledged leaders in the field. the reviews cross many subdisciplines yet are both general enough to be of wide interest while including detailed information of use to workers in particular subdisciplines." -Journal of the American Chemical Society
Author: Riccardo Leardi
Publisher: Elsevier
ISBN: 0080522629
Category : Science
Languages : en
Pages : 402
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Book Description
In recent years Genetic Algorithms (GA) and Artificial Neural Networks (ANN) have progressively increased in importance amongst the techniques routinely used in chemometrics. This book contains contributions from experts in the field is divided in two sections (GA and ANN). In each part, tutorial chapters are included in which the theoretical bases of each technique are expertly (but simply) described. These are followed by application chapters in which special emphasis will be given to the advantages of the application of GA or ANN to that specific problem, compared to classical techniques, and to the risks connected with its misuse. This book is of use to all those who are using or are interested in GA and ANN. Beginners can focus their attentions on the tutorials, whilst the most advanced readers will be more interested in looking at the applications of the techniques. It is also suitable as a reference book for students. - Subject matter is steadily increasing in importance - Comparison of Genetic Algorithms (GA) and Artificial Neural Networks (ANN) with the classical techniques - Suitable for both beginners and advanced researchers
Author: Roy, Kunal
Publisher: IGI Global
ISBN: 1466681373
Category : Technology & Engineering
Languages : en
Pages : 727
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Book Description
Quantitative structure-activity relationships (QSARs) represent predictive models derived from the application of statistical tools correlating biological activity or other properties of chemicals with descriptors representative of molecular structure and/or property. Quantitative Structure-Activity Relationships in Drug Design, Predictive Toxicology, and Risk Assessment discusses recent advancements in the field of QSARs with special reference to their application in drug development, predictive toxicology, and chemical risk analysis. Focusing on emerging research in the field, this book is an ideal reference source for industry professionals, students, and academicians in the fields of medicinal chemistry and toxicology.
Author: Hans-Ulrich Gremlich
Publisher: CRC Press
ISBN: 9780824704094
Category : Science
Languages : en
Pages : 604
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Book Description
Infrared and Raman Spectroscopy of Biological Materials facilitates a comprehensive and through understanding of the latest developments in vibrational spectroscopy. It contains explains key breakthroughs in the methodologies and techniques for infrared, near-infrared, and Raman spectroscopy. Topics include qualitative and quantitative analysis, biomedical applications, vibrational studies of enzymatic catalysis, and chemometrics.
Author: Feride Severcan
Publisher: IOS Press
ISBN: 1614990581
Category : Medical
Languages : en
Pages : 432
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Book Description
In recent years there has been a tremendous growth in the use of vibrational spectroscopic methods for diagnosis and screening. These applications range from diagnosis of disease states in humans, such as cancer, to rapid identification and screening of microorganisms. The growth in such types of studies has been possible thanks to advances in instrumentation and associated computational and mathematical tools for data processing and analysis. This volume of Advances in Biomedical Spectroscopy contains chapters from leading experts who discuss the latest advances in the application of Fourier transform infrared (FTIR), Near infrared (NIR), Terahertz and Raman spectroscopy for diagnosis and screening in fields ranging from medicine, dentistry, forensics and aquatic science. Many of the chapters provide information on sample preparation, data acquisition and data interpretation that would be particularly valuable for new users of these techniques including established scientists and graduate students in both academia and industry.
Author: Johann Gasteiger
Publisher: John Wiley & Sons
ISBN: 3527606505
Category : Science
Languages : en
Pages : 680
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Book Description
This first work to be devoted entirely to this increasingly important field, the "Textbook" provides both an in-depth and comprehensive overview of this exciting new area. Edited by Johann Gasteiger and Thomas Engel, the book provides an introduction to the representation of molecular structures and reactions, data types and databases/data sources, search methods, methods for data analysis as well as such applications as structure elucidation, reaction simulation, synthesis planning and drug design. A "hands-on" approach with step-by-step tutorials and detailed descriptions of software tools and Internet resources allows easy access for newcomers, advanced users and lecturers alike. For a more detailed presentation, users are referred to the "Handbook of Chemoinformatics", which will be published separately. Johann Gasteiger is the recipient of the 1991 Gmelin-Beilstein Medal of the German Chemical Society for Achievements in Computer Chemistry, and the Herman Skolnik Award of the Division of Chemical Information of the American Chemical Society (ACS) in 1997. Thomas Engel joined the research group headed by Johann Gasteiger at the University of Erlangen-Nuremberg and is a specialist in chemoinformatics.
Author:
Publisher:
ISBN:
Category : Documentation
Languages : en
Pages : 628
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Book Description
