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Tutorials in Chemoinformatics
30 tutorials and more than 100 exercises in chemoinformatics, supported by online software and data sets Chemoinformatics is widely used in both academic and industrial chemical and biochemical research worldwide. Yet, until this unique guide, there were no books offering practical exercises in chemoinformatics methods. Tutorials in Chemoinformatics contains more than 100 exercises in 30 tutorials exploring key topics and methods in the field. It takes an applied approach to the subject with a strong emphasis on problem-solving and computational methodologies. Each tutorial is self-contained and contains exercises for students to work through using a variety of software packages. The majorit...
Chemoinformatics Approaches to Virtual Screening
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 pr...
Bioinformatics Research and Applications
This book constitutes the proceedings of the 16th International Symposium on Bioinformatics Research and Applications, ISBRA 2020, held in Moscow, Russia, in December 2020. The 23 full papers and 18 short papers presented in this book were carefully reviewed and selected from 131 submissions. They were organized in topical sections named: genome analysis; systems biology; computational proteomics; machine and deep learning; and data analysis and methodology.
Computational Approaches in Biotechnology and Bioinformatics
Volume 1 of Computational Approaches in Bioengineering—Computational Approaches in Biotechnology and Bioinformatics—explores many significant topics of biomedical engineering and bioinformatics in an easily understandable format. It explores recent developments and applications in bioinformatics, biomechanics, artificial intelligence (AI), signal processing, wearable sensors, biomaterials, cell biology, synthetic biology, biostatistics, prosthetics, big data, and algorithms. From applications of biomaterials in advanced drug delivery systems to the role of big data, AI, and machine learning in disease diagnosis and treatment, the book will help readers understand how these technologies a...
Ion Exchange and Solvent Extraction
Over the past several decades, the theme of supramolecular chemistry (SC) has permeated nearly all aspects of chemical endeavor. Not surprisingly, it has also pervaded the field of solvent extraction (SX), inspiring the framework for this volume of Ion Exchange and Solvent Extraction. In addition, tools for studying aggregation have grown increasin
Artificial Neural Networks and Machine Learning – ICANN 2019: Workshop and Special Sessions
The proceedings set LNCS 11727, 11728, 11729, 11730, and 11731 constitute the proceedings of the 28th International Conference on Artificial Neural Networks, ICANN 2019, held in Munich, Germany, in September 2019. The total of 277 full papers and 43 short papers presented in these proceedings was carefully reviewed and selected from 494 submissions. They were organized in 5 volumes focusing on theoretical neural computation; deep learning; image processing; text and time series; and workshop and special sessions.
Advances in QSAR Modeling
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.
AI in Drug Discovery
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An Introduction to Generative Drug Discovery
This book focuses on the latest advances in computational de novo drug discovery methods, also known as generative drug discovery. This book describes the state‐of‐the‐art methods and applications for de novo design of drug candidates using generative chemistry models as well as the ethical aspects of this technology. It will provide a foundation for those new to the field as well as those that may already have some experience of its utility. With contributions from scientists in both academia and industry ‘an Introduction to Generative Drug Discovery’ may represent one of the earliest if not the first book to focus on this topic. This book focuses on the latest advances in generative discovery methods. This book will describe different state of the art applications of generative molecule design. The book describes ethical aspects of generative drug discovery technology. The mix of academic and industrial authors provides an array of applications of generative drug discovery. A future perspective of where these generative technologies may take us in drug discovery is described included self-driving labs.
Trends in Applied Intelligent Systems
The presentations of theinvitedspeakersandauthorsmainlyfocusedondevelopingandstudyingnew methods to cope with the problems posed by real-life applications of arti?cial intelligence.Paperspresentedinthetwentythirdconferenceintheseriescovered theories as well as applications of intelligent systems in solving complex real-life problems. We received 297 papers for the main track, selecting 119 of them with the highest quality standards. Each paper was revised by at least three members of the Program Committee.
