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Virtual Drug Design
In the current drug research environment in academia and industry, cheminformatics and virtual screening methods are well established and integrated tools. Computational tools are used to predict a compound’s 3D structure, the 3D structure and function of a pharmacological target, ligand-target interactions, binding energies, and other factors essential for a successful drug. This includes molecular properties such as solubility, logP value, susceptibility to metabolism, cell permeation, blood brain barrier permeation, interaction with drug transporters and potential off-target effects. Given that approximately 40 million unique compounds are readily available for purchase, such computational modeling and filtering tools are essential to support the drug discovery and development process. The aim of all these calculations is to focus experimental efforts on the most promising candidates and exclude problematic compounds early in the project. In this Research Topic on virtual activity predictions, we cover several aspects of this research area such as historical perspectives, data sources, ligand treatment, virtual screening methods, hit list handling and filtering.
Intelligent Computing Theories and Application
This two-volume set of LNCS 11643 and LNCS 11644 constitutes - in conjunction with the volume LNAI 11645 - the refereed proceedings of the 15th International Conference on Intelligent Computing, ICIC 2019, held in Nanchang, China, in August 2019. The 217 full papers of the three proceedings volumes were carefully reviewed and selected from 609 submissions. The ICIC theme unifies the picture of contemporary intelligent computing techniques as an integral concept that highlights the trends in advanced computational intelligence and bridges theoretical research with applications. The theme for this conference is “Advanced Intelligent Computing Methodologies and Applications.” Papers related to this theme are especially solicited, including theories, methodologies, and applications in science and technology.
In Silico Methods for Drug Design and Discovery
This eBook is a collection of articles from a Frontiers Research Topic. Frontiers Research Topics are very popular trademarks of the Frontiers Journals Series: they are collections of at least ten articles, all centered on a particular subject. With their unique mix of varied contributions from Original Research to Review Articles, Frontiers Research Topics unify the most influential researchers, the latest key findings and historical advances in a hot research area! Find out more on how to host your own Frontiers Research Topic or contribute to one as an author by contacting the Frontiers Editorial Office: frontiersin.org/about/contact.
Intelligent Computing Methodologies
This book constitutes - in conjunction with the two-volume set LNCS 10954 and LNCS 10955 - the refereed proceedings of the 14th International Conference on Intelligent Computing, ICIC 2018, held in Wuhan, China, in August 2018. The 275 full papers and 72 short papers of the three proceedings volumes were carefully reviewed and selected from 632 submissions. The papers are organized in topical sections such as Evolutionary Computation and Learning; Neural Networks; Pattern Recognition; Image Processing; Information Security; Virtual Reality and Human-Computer Interaction; Business Intelligence and Multimedia Technology; Biomedical Informatics Theory and Methods; Swarm Intelligence and Optimiz...
Chemoinformatics Approaches to Structure- and Ligand-Based Drug Design
Chemoinformatics is paramount to current drug discovery. Structure- and ligand-based drug design strategies have been used to uncover hidden patterns in large amounts of data, and to disclose the molecular aspects underlying ligand-receptor interactions. This Research Topic aims to share with a broad audience the most recent trends in the use of chemoinformatics in drug design. To that end, experts in all areas of drug discovery have made their knowledge available through a series of articles that report state-of-the-art approaches. Readers are provided with outstanding contributions focusing on a wide variety of topics which will be of great value to those interested in the many different and exciting facets of drug design.
Machine Learning and Deep Learning in Computational Toxicology
This book is a collection of machine learning and deep learning algorithms, methods, architectures, and software tools that have been developed and widely applied in predictive toxicology. It compiles a set of recent applications using state-of-the-art machine learning and deep learning techniques in analysis of a variety of toxicological endpoint data. The contents illustrate those machine learning and deep learning algorithms, methods, and software tools and summarise the applications of machine learning and deep learning in predictive toxicology with informative text, figures, and tables that are contributed by the first tier of experts. One of the major features is the case studies of ap...
Pharmaceutical Innovation After World War II: From Rational Drug Discovery to Biopharmaceuticals
This eBook is a collection of articles from a Frontiers Research Topic. Frontiers Research Topics are very popular trademarks of the Frontiers Journals Series: they are collections of at least ten articles, all centered on a particular subject. With their unique mix of varied contributions from Original Research to Review Articles, Frontiers Research Topics unify the most influential researchers, the latest key findings and historical advances in a hot research area! Find out more on how to host your own Frontiers Research Topic or contribute to one as an author by contacting the Frontiers Editorial Office: frontiersin.org/about/contact.
Grid and Cooperative Computing - GCC 2004 Workshops
Welcome to the proceedings of GCC2004 and the city of Wuhan. Grid computing has become a mainstream research area in computer science and the GCC conference has become one of the premier forums for presentation of new and exciting research in all aspectsofgridandcooperativecomputing. Theprogramcommitteeispleasedtopresent the proceedings of the 3rd International Conference on Grid and Cooperative Comp- ing (GCC2004), which comprises a collection of excellent technical papers, posters, workshops, and keynote speeches. The papers accepted cover a wide range of exciting topics, including resource grid and service grid, information grid and knowledge grid, grid monitoring,managementand organizati...
Monthly Labor Review
Publishes in-depth articles on labor subjects, current labor statistics, information about current labor contracts, and book reviews.
