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Software Defined Networks
This book discusses the historical networking environment that gave rise to SDN, as well as the latest advances in SDN technology. It provides state of the art knowledge needed for successful deployment of an SDN, including how to explain to the non-technical business decision makers in an organization the potential benefits and risks, in shifting parts of a network to the SDN model; how to make intelligent decisions about when to integrate SDN technologies in a network; how to decide if an organization should be developing its own SDN applications or looking to acquire them from an outside vendor; how to accelerate the ability to develop an SDN application; discusses the evolution of the switch platforms that enable SDN; addresses when to integrate SDN technologies in a network; provides an overview of sample SDN applications relevant to different industries; includes practical examples of how to write SDN applications. --
eBook
Beginning artificial intelligence with the Raspberry Pi
\"A gentle introduction to the world of Artificial Intelligence (AI) using the Raspberry Pi as the computing platform. Most of the major AI topics will be explored, including expert systems, machine learning both shallow and deep, fuzzy logic control, and more! AI in action will be demonstrated using the Python language on the Raspberry Pi. The Prolog language will also be introduced and used to demonstrate fundamental AI concepts. In addition, the Wolfram language will be used as part of the deep machine learning demonstrations. A series of projects will walk readers through how to implement AI concepts with the Raspberry Pi. Minimal expense is needed for the projects as only a few sensors and actuators will be required. Beginners and hobbyists can jump right in to creating AI projects with the Raspberry Pi using this book.\"--Back cover.
Book
Could graph neural networks learn better molecular representation for drug discovery? A comparison study of descriptor-based and graph-based models
Graph neural networks (GNN) has been considered as an attractive modelling method for molecular property prediction, and numerous studies have shown that GNN could yield more promising results than traditional descriptor-based methods. In this study, based on 11 public datasets covering various property endpoints, the predictive capacity and computational efficiency of the prediction models developed by eight machine learning (ML) algorithms, including four descriptor-based models (SVM, XGBoost, RF and DNN) and four graph-based models (GCN, GAT, MPNN and Attentive FP), were extensively tested and compared. The results demonstrate that on average the descriptor-based models outperform the graph-based models in terms of prediction accuracy and computational efficiency. SVM generally achieves the best predictions for the regression tasks. Both RF and XGBoost can achieve reliable predictions for the classification tasks, and some of the graph-based models, such as Attentive FP and GCN, can yield outstanding performance for a fraction of larger or multi-task datasets. In terms of computational cost, XGBoost and RF are the two most efficient algorithms and only need a few seconds to train a model even for a large dataset. The model interpretations by the SHAP method can effectively explore the established domain knowledge for the descriptor-based models. Finally, we explored use of these models for virtual screening (VS) towards HIV and demonstrated that different ML algorithms offer diverse VS profiles. All in all, we believe that the off-the-shelf descriptor-based models still can be directly employed to accurately predict various chemical endpoints with excellent computability and interpretability.
Journal Article
Securing DevOps : security in the Cloud
Security teams need to adopt the techniques of DevOps and switch their focus from defending only the infrastructure to protecting the entire organization by improving it continuously. Securing DevOps explores how the techniques of DevOps and Security should be applied together to make cloud services safer. By the end of this book, readers will be ready to build security controls at all layers, monitor and respond to attacks on cloud services, and add security organization-wide through risk management and training.
Book
COCONUT online: Collection of Open Natural Products database
Natural products (NPs) are small molecules produced by living organisms with potential applications in pharmacology and other industries as many of them are bioactive. This potential raised great interest in NP research around the world and in different application fields, therefore, over the years a multiplication of generalistic and thematic NP databases has been observed. However, there is, at this moment, no online resource regrouping all known NPs in just one place, which would greatly simplify NPs research and allow computational screening and other
in silico
applications. In this manuscript we present the online version of the COlleCtion of Open Natural prodUcTs (COCONUT): an aggregated dataset of elucidated and predicted NPs collected from open sources and a web interface to browse, search and easily and quickly download NPs. COCONUT web is freely available at
https://coconut.naturalproducts.net
.
Journal Article
The CompTox Chemistry Dashboard: a community data resource for environmental chemistry
Despite an abundance of online databases providing access to chemical data, there is increasing demand for
high
-
quality, structure
-
curated, open data
to meet the various needs of the environmental sciences and computational toxicology communities. The U.S. Environmental Protection Agency’s (EPA) web-based CompTox Chemistry Dashboard is addressing these needs by integrating diverse types of relevant domain data through a cheminformatics layer, built upon a database of curated substances linked to chemical structures. These data include physicochemical, environmental fate and transport, exposure, usage, in vivo toxicity, and in vitro bioassay data, surfaced through an integration hub with link-outs to additional EPA data and public domain online resources. Batch searching allows for direct chemical identifier (ID) mapping and downloading of multiple data streams in several different formats. This facilitates fast access to available structure, property, toxicity, and bioassay data for collections of chemicals (hundreds to thousands at a time). Advanced search capabilities are available to support, for example, non-targeted analysis and identification of chemicals using mass spectrometry. The contents of the chemistry database, presently containing ~ 760,000 substances, are available as public domain data for download. The chemistry content underpinning the Dashboard has been aggregated over the past 15 years by both manual and auto-curation techniques within EPA’s DSSTox project. DSSTox chemical content is subject to strict quality controls to enforce consistency among chemical substance-structure identifiers, as well as list curation review to ensure accurate linkages of DSSTox substances to chemical lists and associated data. The Dashboard, publicly launched in April 2016, has expanded considerably in content and user traffic over the past year. It is continuously evolving with the growth of DSSTox into high-interest or data-rich domains of interest to EPA, such as chemicals on the Toxic Substances Control Act listing, while providing the user community with a flexible and dynamic web-based platform for integration, processing, visualization and delivery of data and resources. The Dashboard provides support for a broad array of research and regulatory programs across the worldwide community of toxicologists and environmental scientists.
Journal Article
BioTransformer: a comprehensive computational tool for small molecule metabolism prediction and metabolite identification
Background
A number of computational tools for metabolism prediction have been developed over the last 20 years to predict the structures of small molecules undergoing biological transformation or environmental degradation. These tools were largely developed to facilitate absorption, distribution, metabolism, excretion, and toxicity (ADMET) studies, although there is now a growing interest in using such tools to facilitate metabolomics and exposomics studies. However, their use and widespread adoption is still hampered by several factors, including their limited scope, breath of coverage, availability, and performance.
Results
To address these limitations, we have developed BioTransformer, a freely available software package for accurate, rapid, and comprehensive in silico metabolism prediction and compound identification. BioTransformer combines a machine learning approach with a knowledge-based approach to predict small molecule metabolism in human tissues (e.g. liver tissue), the human gut as well as the environment (soil and water microbiota), via its metabolism prediction tool. A comprehensive evaluation of BioTransformer showed that it was able to outperform two state-of-the-art commercially available tools (Meteor Nexus and ADMET Predictor), with precision and recall values up to 7 times better than those obtained for Meteor Nexus or ADMET Predictor on the same sets of pharmaceuticals, pesticides, phytochemicals or endobiotics under similar or identical constraints. Furthermore BioTransformer was able to reproduce 100% of the transformations and metabolites predicted by the EAWAG pathway prediction system. Using mass spectrometry data obtained from a rat experimental study with epicatechin supplementation, BioTransformer was also able to correctly identify 39 previously reported epicatechin metabolites via its metabolism identification tool, and suggest 28 potential metabolites, 17 of which matched nine monoisotopic masses for which no evidence of a previous report could be found.
Conclusion
BioTransformer can be used as an open access command-line tool, or a software library. It is freely available at
https://bitbucket.org/djoumbou/biotransformerjar/
. Moreover, it is also freely available as an open access RESTful application at
www.biotransformer.ca
, which allows users to manually or programmatically submit queries, and retrieve metabolism predictions or compound identification data.
Journal Article