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Transforming Digital Worlds
This book constitutes the proceedings of the 13th International Conference on Transforming Digital Worlds, iConference 2018, held in Sheffield, UK, in March 2018. The 42 full papers and 40 short papers presented together with the abstracts of 3 invited talks in this volume were carefully reviewed and selected from 219 submissions. The papers address topics such as social media; communication studies and online communities; mobile information and cloud computing; data mining and data analytics; information retrieval; information behaviour and digital literacy; digital curation; and information education and libraries.
Molecular Diversity in Drug Design
High-throughput screening and combinatorial chemistry are two of the most potent weapons ever to have been used in the discovery of new drugs. At a stroke, it seems to be possible to synthesise more molecules in a month than have previously been made in the whole of the distinguished history of organic chemistry, Furthermore, all the molecules can be screened in the same short period. However, like any weapons of immense power, these techniques must be used with care, to achieve maximum impact. The costs of implementing and running high-throughput screening and combinatorial chemistry are high, as large dedicated facilities must be built and staffed. In addition, the sheer number of chemical...
Information Science in Transition
Are we at a turning point in digital information? The expansion of the internet was unprecedented; search engines dealt with it in the only way possible - scan as much as they could and throw it all into an inverted index. But now search engines are beginning to experiment with deep web searching and attention to taxonomies, and the Semantic Web is demonstrating how much more can be done with a computer if you give it knowledge. What does this mean for the skills and focus of the information science (or sciences) community? Should information designers and information managers work more closely to create computer based information systems for more effective retrieval? Will information scienc...
All Data Are Local
How to analyze data settings rather than data sets, acknowledging the meaning-making power of the local. In our data-driven society, it is too easy to assume the transparency of data. Instead, Yanni Loukissas argues in All Data Are Local, we should approach data sets with an awareness that data are created by humans and their dutiful machines, at a time, in a place, with the instruments at hand, for audiences that are conditioned to receive them. The term data set implies something discrete, complete, and portable, but it is none of those things. Examining a series of data sources important for understanding the state of public life in the United States—Harvard's Arnold Arboretum, the Digi...
Evolutionary Multi-Criterion Optimization
This book constitutes the refereed proceedings of the 7th International Conference on Evolutionary Multi-Criterion Optimization, EMO 2013 held in Sheffield, UK, in March 2013. The 57 revised full papers presented were carefully reviewed and selected from 98 submissions. The papers are grouped in topical sections on plenary talks; new horizons; indicator-based methods; aspects of algorithm design; pareto-based methods; hybrid MCDA; decomposition-based methods; classical MCDA; exploratory problem analysis; product and process applications; aerospace and automotive applications; further real-world applications; and under-explored challenges.
Reviews in Computational Chemistry, Volume 11
Volume 11 Reviews in Computational Chemistry Kenny B. Lipkowitz and Donald B. Boyd The Theme of this Eleventh Volume is Computer-Aided Ligand Design and Modeling of Biomolecules. A Stellar Group of Scientists from Around the World Join in this Volume to Provide Tutorials for Beginners and Experts. Chapters 1 and 2 Take A Detailed Look at De Novo Design Methodologies for Discovering New Ligands which May Become Pharmaceuticals. Chapters 3 and 4 Cover the Methods and Applications of Three-Dimensional Quantitative Structure-Activity Relationships (3D-QSAR) Currently Used in Drug Discovery. Ways to Compute the Correct Lipophilic/Hydrophilic Behavior of Molecules are Taught in Chapter 5. Chapter ...
In Silico Medicinal Chemistry
Exploring the methodologies and applications ofcomputational tools in drug design, this book is a practical introduction to chemoinformatics, molecular modelling and computational chemistry for researchers.
Chemical Structures
This book constitutes the Proceedings of the conference 'Chemical Structures: The International Language of Chemistry' which was held at Leeuwenhorst Congress Centre, Noordwijkerhout in the Netherlands, between May 31 and June 4, 1987. The conference was jointly sponsored by the Chemical Structure Association, the American Chemical Society Division of Chemical Information, and the Chemical Information Groups of the Royal Society of Chemistry and the German Chemical Society. The purpose of the conference was to bring together experts and an international professional audience to discuss and to further basic and applied research and development in the processing, storage, retrieval and use of ...
Evolutionary Algorithms in Molecular Design
When trying to find new methods and problem-solving strategies for their research, scientists often turn to nature for inspiration. An excellent example of this is the application of Darwin's Theory of Evolution, particularly the notion of the 'survival of the fittest', in computer programs designed to search for optimal solutions to many kinds of problems. These 'evolutionary algorithms' start from a population of possible solutions to a given problem and, by applying evolutionary principles, evolve successive generations with improved characteristics until an optimal, or near-optimal, solution is obtained. This book highlights the versatility of evolutionary algorithms in areas of relevanc...
Chemoinformatics and Advanced Machine Learning Perspectives: Complex Computational Methods and Collaborative Techniques
"This book is a timely compendium of key elements that are crucial for the study of machine learning in chemoinformatics, giving an overview of current research in machine learning and their applications to chemoinformatics tasks"--Provided by publisher.
