Sebastian Radestock from the Reaxys team and Phillip Mchale from PerkinElmer outlined the Reaxys and PerkinElmer electronic lab notebook integration and demonstrated some example workflows.
Exelgen Discovery is a contract research organization that offers various drug discovery services including hit finding, hit validation, lead optimization, library design and synthesis, screening libraries, custom synthesis and analysis. They have 20 scientific staff with experience in medicinal chemistry, library design, data analysis and screening. Their approach focuses on using informatics and target knowledge to efficiently design and synthesize focused libraries with properties suitable for the specific target.
Innovative Drug Pipeline Solutions: Medicinal Chemistry, Process Chemistry, cGMP API Manufacturing. 105+ global clients. 120,000 sq.ft. facilities located in Research Triangle Park, NC USA. FDA inspected and DEA registered.
Established in 2007, QFAB focuses on delivering robust, high quality and relevant bioinformatics services for life science researchers to analyse and manage large-scale datasets.
Our support ranges from experimental design, data capture and mining through to NGS, proteomic and metabolomic analyses. We are also expert in cross-domain integration with clinical data.
QFAB can work on specific projects, provide time against an ongoing need or become embedded in your organisation. Flexible, rapid and researcher oriented, QFAB has built a reputation for supporting the production of high quality outcomes which deliver those high impact publications or patents faster.
www.qfab.org
Finding Substances and their Properties in ReaxysReaxys
Presentation about finding chemical properties and tautomers, radicals, isotopes, and Markush structures in Reaxys. An Rgroup query and organometallic query are also included.
This presentation sums up the results of a satisfaction survey sent to all the attendees of the 2013 Reaxys Inspiring Chemistry Conference, held in Grindelwald, Switzerland.
More details about the conference may be found on: http://inspiringchemistry.reaxys.com/conference2013
This document provides an introduction to Reaxys, a chemistry discovery engine. It outlines the agenda which includes what's new in Reaxys, what Reaxys is, who uses it, what content is included, and what functions it performs. Reaxys allows searching of over 500 million experimental facts from 400 core chemistry journals and 16,000 periodicals. It is used widely in industries like pharmaceuticals and food and by professionals including chemists and patent researchers. Reaxys integrates data to help answer questions about compounds and their properties, synthesis, commercial availability and related biological effects.
This document describes the Reaxys Medicinal Chemistry database and how it can be used for drug discovery tasks. The database contains over 5 million substances and 25 million biological data points. It organizes and normalizes data to calculate pX values for comparing biological results. A heatmap allows comparing pX values by filtering and adjusting axes. The document demonstrates searches for in vitro activity data, cytochrome P450 inhibition data, PK data, and toxicity data. It also shows how to find substances active against a target but not others.
Exelgen Discovery is a contract research organization that offers various drug discovery services including hit finding, hit validation, lead optimization, library design and synthesis, screening libraries, custom synthesis and analysis. They have 20 scientific staff with experience in medicinal chemistry, library design, data analysis and screening. Their approach focuses on using informatics and target knowledge to efficiently design and synthesize focused libraries with properties suitable for the specific target.
Innovative Drug Pipeline Solutions: Medicinal Chemistry, Process Chemistry, cGMP API Manufacturing. 105+ global clients. 120,000 sq.ft. facilities located in Research Triangle Park, NC USA. FDA inspected and DEA registered.
Established in 2007, QFAB focuses on delivering robust, high quality and relevant bioinformatics services for life science researchers to analyse and manage large-scale datasets.
Our support ranges from experimental design, data capture and mining through to NGS, proteomic and metabolomic analyses. We are also expert in cross-domain integration with clinical data.
QFAB can work on specific projects, provide time against an ongoing need or become embedded in your organisation. Flexible, rapid and researcher oriented, QFAB has built a reputation for supporting the production of high quality outcomes which deliver those high impact publications or patents faster.
www.qfab.org
Finding Substances and their Properties in ReaxysReaxys
Presentation about finding chemical properties and tautomers, radicals, isotopes, and Markush structures in Reaxys. An Rgroup query and organometallic query are also included.
This presentation sums up the results of a satisfaction survey sent to all the attendees of the 2013 Reaxys Inspiring Chemistry Conference, held in Grindelwald, Switzerland.
More details about the conference may be found on: http://inspiringchemistry.reaxys.com/conference2013
This document provides an introduction to Reaxys, a chemistry discovery engine. It outlines the agenda which includes what's new in Reaxys, what Reaxys is, who uses it, what content is included, and what functions it performs. Reaxys allows searching of over 500 million experimental facts from 400 core chemistry journals and 16,000 periodicals. It is used widely in industries like pharmaceuticals and food and by professionals including chemists and patent researchers. Reaxys integrates data to help answer questions about compounds and their properties, synthesis, commercial availability and related biological effects.
This document describes the Reaxys Medicinal Chemistry database and how it can be used for drug discovery tasks. The database contains over 5 million substances and 25 million biological data points. It organizes and normalizes data to calculate pX values for comparing biological results. A heatmap allows comparing pX values by filtering and adjusting axes. The document demonstrates searches for in vitro activity data, cytochrome P450 inhibition data, PK data, and toxicity data. It also shows how to find substances active against a target but not others.
This document summarizes a webinar presentation about searching for natural product information in the Reaxys database. It discusses the various natural product content sources in Reaxys, including information on isolation from organisms, location, taxonomy. It then demonstrates different search methods in Reaxys for finding natural products, including using the natural product search form, literature searches, substance name searches, and bioactivity searches. Specific examples are shown of searching for xanthones, substances from Garcinia bracteata, and active compounds from starfish.
This document provides an overview and examples of using the Reaxys database to search for natural products, reactions, and literature. It demonstrates how to search for substances from natural products containing 8-membered rings with anti-inflammatory activity. It also shows how to search for literature on the transfer hydrogenation of ketones and ketimines using Ask Reaxys, the Literature Search Form, and the Reaxys Tree. The document emphasizes using different search techniques and filters available in Reaxys to obtain tailored and relevant results.
Join us for a complimentary webinar where Dr. Matthew Clark, Life Sciences Services Consultant at Elsevier, will share best practices around developing predictive models using Reaxys. Given the importance of understanding solubility during the early drug discovery stages, Dr. Clark will showcase an example around creating a predictive model of solubility in water using various Reaxys data points. In this webinar, he will provide insights into:
Analyzing the predictive ability of the model by comparing Reaxys data
to a well-known solubility modelling set
How to examine key Reaxys data points and link them to their original source for citation and cross-checking purposes
Best practices around using workflow tools like KNIME for making customized models that focus on specific chemical classes
This document provides an overview of how to search for reaction information in Reaxys. It outlines five direct ways to begin a reaction search, including drawing and mapping a reaction or using the reaction details form. It also demonstrates how to filter results by reagent or solvent, export filtered results, and add results to a report. The document concludes by describing how to search by catalyst and provides contact information for the presenter.
This document outlines an agenda and provides information for a webinar on searching literature in Reaxys. The webinar covers the types of literature content included in Reaxys, such as journals, patents, dissertations and more. It describes the fields that are searchable, including bibliographic fields, titles, abstracts and keywords. Finally, it demonstrates three methods for searching literature - using the "Ask Reaxys" function, the literature search form, and the Reaxys tree.
Learn Reaxys search methods and best practices around database search querying. With access to over 500 million published experimental facts, chemists can efficiently support their early drug discovery research, material selection and synthesis planning.
- How to use the main features in Reaxys
- The ways in which search results focus on relevance versus comprehensiveness
- How information is indexed and organized according to the principles of chemistry taxonomy
More about Reaxys.
Reaxys is a unique web-based chemistry workflow solution. It supports research and fuels discovery by integrating searches for reaction and substance data with synthesis planning and chemical sourcing. Check out www.reaxys.com/info for more information.
Pathway studio reaxys medicinal chemistry schizophrenia presentation 063015Ann-Marie Roche
Drug discovery expert, Jim Rinker, will discuss the process for exploring drug targets for schizophrenia using the tools in Elsevier's R&D portfolio. This approach features a specific workflow between Reaxys Medicinal Chemistry and Pathway Studio. Beginning with mapping known schizophrenia drugs to regulators, Mr. Rinker will walk through the keys steps in finding the proper drug used to improve cognitive function. This step-by-step method of research and data extraction will demonstrate how using these platforms can help identify side effects, build a consensus model, properly profile drugs and effectively map cognition.
This document outlines strategies for searching the Reaxys database, including querying methods, effective filtering, list logic, and finding specific substructures like pyrroles and isotopes. It provides examples of queries to find substances containing pyrrole groups or specific isotopes, and shows how to filter lists by substructure or properties. The document also demonstrates how to view Markush structures within search results and substances from specific patents. It concludes by providing contact information for additional training webinars on using Reaxys search features.
Searching for Inorganic Organometallic Substances in Reaxys 2013Reaxys
This document provides an overview of searching for inorganic and organometallic substances in Reaxys. It discusses searching by name, molecular formula, structure queries, and using ligand codes. The agenda covers searching for inorganics using these fields, and searching for organometallics and coordination compounds using structure queries and ligand codes. Examples of queries are provided to illustrate how to search for specific substances and properties.
The document discusses drug repurposing and summarizes the capabilities of the Reaxys Medicinal Chemistry database. It provides an example of using the database to create a drug profile for ketamine, exploring its targets and similar substances. The document demonstrates searching the database by effect to find marketed drugs with antiparasitic activity and their relevant targets. It also shows how to select experimental data from search results to add to a report.
Substance searching in Reaxys - Webinar - 24 March 2015Ann-Marie Roche
Professor Damon Ridley was our special guest speaker for this webinar. Damon was Professor of Chemistry at the University of Sydney until 2002 when he left to become Head of the Chemistry Department at Silverbrook Research – which then was Australia’s largest privately owned research organization.
He has published over 150 scientific papers and is an inventor named in over 50 patents granted by the US Patent Office.
However, he also is very well known internationally for his work and publications in scientific information retrieval.
In this webinar Damon shared his years of experience with us and focused in particular on searching for substances in Reaxys.
1) Dr. Olivier Barberan presented an introduction to Reaxys Medicinal Chemistry, a discovery tool from Elsevier that contains over 2.4 million chemical compounds and 9 million biological experimental results.
2) Reaxys Medicinal Chemistry supports all stages of drug discovery and development by providing relevant information on compounds, targets, assays, and properties. It allows searching based on chemistry, pharmacology, or taxonomy.
3) The tool covers journals back to 1980, patents from the US, Europe, and World Intellectual Property Organization, and extracts over 100 experimental fields to provide essential information for research.
This document provides an overview and agenda for a webinar introducing Reaxys, a chemistry discovery engine. The webinar covers the key features of Reaxys, including its ability to help answer questions across the chemistry research workflow from understanding what is known to designing experiments. It demonstrates how Reaxys can be used to search for reactions, substances, and patents. The webinar highlights Reaxys' integration with other tools and data sources to provide a powerful suite of decision support solutions for researchers.
Reaxys provides a unified information portal that integrates data from multiple chemistry sources through a single interface. It links chemistry data, structures, citations, and full-text articles. Reaxys also integrates in-house data from sources like electronic lab notebooks through its API and can be used for activities like compound screening, literature searching, and patent analysis to support drug discovery.
Medicinal chemistry involves the discovery and design of new therapeutic chemicals and their development into medicines and drugs. It is an interdisciplinary field combining chemistry and biology. Medicinal chemists work to design new drug compounds, determine their biological effects, optimize their structures for desired effects and minimal side effects, and study how the body processes drugs. The physicochemical properties of drugs, like solubility, acidity, and reactivity influence their biological actions and interactions with targets in the body. Understanding these properties helps predict drugs' behaviors and design new candidates. A drug's solubility is key to its formulation and absorption in the body. Both lipophilic and hydrophilic structural features impact a molecule's solubility profile. Acidity and
This document discusses structure searching in Reaxys, beginning with an introduction to Reaxys and its contents. It then covers essentials of structure searching such as supported structure editors, differences between editor capabilities and Reaxys search features, and Reaxys' substance model. Examples of simple and sophisticated structure searching techniques are provided. The document concludes with an example of reaction similarity searching to find reactions related to a Diels-Alder reaction.
What happens when you take an organisation, which has been using waterfall for 25 years, to the new world of agile? In 2015, IDBS transformed how it creates software, which is used by a number of business verticals including regulated pharmaceutical environments, to facilitate R&D. This presentation shows how the move to agile was implemented along with the benefits and challenges seen.
Crowd-sourcing is being used to build ChemSpider, a structure-centric community for chemists. ChemSpider allows users to search over 20 million chemical structures and associated data. It enables collaborative curation of data through tools like commenting and editing. ChemSpider aims to enable open discovery through features like virtual screening of compounds using LASSO descriptors.
The document discusses ChemSpider, a free online chemical database, and its efforts to engage the chemistry community to help build and curate its database. It describes ChemSpider's roles in hosting and exposing chemical data as well as curating submitted data. It acknowledges that while crowdsourcing engagement has been low, more collaboration across databases could help improve overall data quality. Continued growth will depend on better engaging the community to contribute to and help shape the resource.
ChemSpider is an online database of over 20 million chemical structures that aims to build a structure-centric community for chemists. It provides tools for structure drawing, searching databases of chemicals from various sources, and accessing related analytical data. Usage has grown to over 1200 unique users per day. ChemSpider plans to further enhance integration with other databases and literature, expand curation efforts, and generate predicted chemical properties to improve the resource.
This document summarizes a webinar presentation about searching for natural product information in the Reaxys database. It discusses the various natural product content sources in Reaxys, including information on isolation from organisms, location, taxonomy. It then demonstrates different search methods in Reaxys for finding natural products, including using the natural product search form, literature searches, substance name searches, and bioactivity searches. Specific examples are shown of searching for xanthones, substances from Garcinia bracteata, and active compounds from starfish.
This document provides an overview and examples of using the Reaxys database to search for natural products, reactions, and literature. It demonstrates how to search for substances from natural products containing 8-membered rings with anti-inflammatory activity. It also shows how to search for literature on the transfer hydrogenation of ketones and ketimines using Ask Reaxys, the Literature Search Form, and the Reaxys Tree. The document emphasizes using different search techniques and filters available in Reaxys to obtain tailored and relevant results.
Join us for a complimentary webinar where Dr. Matthew Clark, Life Sciences Services Consultant at Elsevier, will share best practices around developing predictive models using Reaxys. Given the importance of understanding solubility during the early drug discovery stages, Dr. Clark will showcase an example around creating a predictive model of solubility in water using various Reaxys data points. In this webinar, he will provide insights into:
Analyzing the predictive ability of the model by comparing Reaxys data
to a well-known solubility modelling set
How to examine key Reaxys data points and link them to their original source for citation and cross-checking purposes
Best practices around using workflow tools like KNIME for making customized models that focus on specific chemical classes
This document provides an overview of how to search for reaction information in Reaxys. It outlines five direct ways to begin a reaction search, including drawing and mapping a reaction or using the reaction details form. It also demonstrates how to filter results by reagent or solvent, export filtered results, and add results to a report. The document concludes by describing how to search by catalyst and provides contact information for the presenter.
This document outlines an agenda and provides information for a webinar on searching literature in Reaxys. The webinar covers the types of literature content included in Reaxys, such as journals, patents, dissertations and more. It describes the fields that are searchable, including bibliographic fields, titles, abstracts and keywords. Finally, it demonstrates three methods for searching literature - using the "Ask Reaxys" function, the literature search form, and the Reaxys tree.
Learn Reaxys search methods and best practices around database search querying. With access to over 500 million published experimental facts, chemists can efficiently support their early drug discovery research, material selection and synthesis planning.
- How to use the main features in Reaxys
- The ways in which search results focus on relevance versus comprehensiveness
- How information is indexed and organized according to the principles of chemistry taxonomy
More about Reaxys.
Reaxys is a unique web-based chemistry workflow solution. It supports research and fuels discovery by integrating searches for reaction and substance data with synthesis planning and chemical sourcing. Check out www.reaxys.com/info for more information.
Pathway studio reaxys medicinal chemistry schizophrenia presentation 063015Ann-Marie Roche
Drug discovery expert, Jim Rinker, will discuss the process for exploring drug targets for schizophrenia using the tools in Elsevier's R&D portfolio. This approach features a specific workflow between Reaxys Medicinal Chemistry and Pathway Studio. Beginning with mapping known schizophrenia drugs to regulators, Mr. Rinker will walk through the keys steps in finding the proper drug used to improve cognitive function. This step-by-step method of research and data extraction will demonstrate how using these platforms can help identify side effects, build a consensus model, properly profile drugs and effectively map cognition.
This document outlines strategies for searching the Reaxys database, including querying methods, effective filtering, list logic, and finding specific substructures like pyrroles and isotopes. It provides examples of queries to find substances containing pyrrole groups or specific isotopes, and shows how to filter lists by substructure or properties. The document also demonstrates how to view Markush structures within search results and substances from specific patents. It concludes by providing contact information for additional training webinars on using Reaxys search features.
Searching for Inorganic Organometallic Substances in Reaxys 2013Reaxys
This document provides an overview of searching for inorganic and organometallic substances in Reaxys. It discusses searching by name, molecular formula, structure queries, and using ligand codes. The agenda covers searching for inorganics using these fields, and searching for organometallics and coordination compounds using structure queries and ligand codes. Examples of queries are provided to illustrate how to search for specific substances and properties.
The document discusses drug repurposing and summarizes the capabilities of the Reaxys Medicinal Chemistry database. It provides an example of using the database to create a drug profile for ketamine, exploring its targets and similar substances. The document demonstrates searching the database by effect to find marketed drugs with antiparasitic activity and their relevant targets. It also shows how to select experimental data from search results to add to a report.
Substance searching in Reaxys - Webinar - 24 March 2015Ann-Marie Roche
Professor Damon Ridley was our special guest speaker for this webinar. Damon was Professor of Chemistry at the University of Sydney until 2002 when he left to become Head of the Chemistry Department at Silverbrook Research – which then was Australia’s largest privately owned research organization.
He has published over 150 scientific papers and is an inventor named in over 50 patents granted by the US Patent Office.
However, he also is very well known internationally for his work and publications in scientific information retrieval.
In this webinar Damon shared his years of experience with us and focused in particular on searching for substances in Reaxys.
1) Dr. Olivier Barberan presented an introduction to Reaxys Medicinal Chemistry, a discovery tool from Elsevier that contains over 2.4 million chemical compounds and 9 million biological experimental results.
2) Reaxys Medicinal Chemistry supports all stages of drug discovery and development by providing relevant information on compounds, targets, assays, and properties. It allows searching based on chemistry, pharmacology, or taxonomy.
3) The tool covers journals back to 1980, patents from the US, Europe, and World Intellectual Property Organization, and extracts over 100 experimental fields to provide essential information for research.
This document provides an overview and agenda for a webinar introducing Reaxys, a chemistry discovery engine. The webinar covers the key features of Reaxys, including its ability to help answer questions across the chemistry research workflow from understanding what is known to designing experiments. It demonstrates how Reaxys can be used to search for reactions, substances, and patents. The webinar highlights Reaxys' integration with other tools and data sources to provide a powerful suite of decision support solutions for researchers.
Reaxys provides a unified information portal that integrates data from multiple chemistry sources through a single interface. It links chemistry data, structures, citations, and full-text articles. Reaxys also integrates in-house data from sources like electronic lab notebooks through its API and can be used for activities like compound screening, literature searching, and patent analysis to support drug discovery.
Medicinal chemistry involves the discovery and design of new therapeutic chemicals and their development into medicines and drugs. It is an interdisciplinary field combining chemistry and biology. Medicinal chemists work to design new drug compounds, determine their biological effects, optimize their structures for desired effects and minimal side effects, and study how the body processes drugs. The physicochemical properties of drugs, like solubility, acidity, and reactivity influence their biological actions and interactions with targets in the body. Understanding these properties helps predict drugs' behaviors and design new candidates. A drug's solubility is key to its formulation and absorption in the body. Both lipophilic and hydrophilic structural features impact a molecule's solubility profile. Acidity and
This document discusses structure searching in Reaxys, beginning with an introduction to Reaxys and its contents. It then covers essentials of structure searching such as supported structure editors, differences between editor capabilities and Reaxys search features, and Reaxys' substance model. Examples of simple and sophisticated structure searching techniques are provided. The document concludes with an example of reaction similarity searching to find reactions related to a Diels-Alder reaction.
What happens when you take an organisation, which has been using waterfall for 25 years, to the new world of agile? In 2015, IDBS transformed how it creates software, which is used by a number of business verticals including regulated pharmaceutical environments, to facilitate R&D. This presentation shows how the move to agile was implemented along with the benefits and challenges seen.
Crowd-sourcing is being used to build ChemSpider, a structure-centric community for chemists. ChemSpider allows users to search over 20 million chemical structures and associated data. It enables collaborative curation of data through tools like commenting and editing. ChemSpider aims to enable open discovery through features like virtual screening of compounds using LASSO descriptors.
The document discusses ChemSpider, a free online chemical database, and its efforts to engage the chemistry community to help build and curate its database. It describes ChemSpider's roles in hosting and exposing chemical data as well as curating submitted data. It acknowledges that while crowdsourcing engagement has been low, more collaboration across databases could help improve overall data quality. Continued growth will depend on better engaging the community to contribute to and help shape the resource.
ChemSpider is an online database of over 20 million chemical structures that aims to build a structure-centric community for chemists. It provides tools for structure drawing, searching databases of chemicals from various sources, and accessing related analytical data. Usage has grown to over 1200 unique users per day. ChemSpider plans to further enhance integration with other databases and literature, expand curation efforts, and generate predicted chemical properties to improve the resource.
EnCOrE: Chemistry, Education, Knowledge From the Real to the Virtual Needs, P...webscience-montpellier
Here are the key features of the ChemEd tool bar:
- Cursor tool - Used to select and manipulate structures drawn on screen
- Fragment toolbar - Contains commonly used structural fragments to build structures
- Functional group display panel - Shows functional groups associated with selected fragments or atoms
- Reactivity panel - Displays predicted reactivity or transformations for the structure
- Drawing panel - Area to draw and edit chemical structures
- ChemLib - Library of structural fragments from the ontology
- ChemFul display panel - Shows the full XML description of the structure drawn on screen
So in summary, the tool bar provides icons and panels to facilitate drawing structures, selecting fragments, viewing functional groups and reactivity, and generating
In recent years, in parallel with the general broad trend of information proliferation, many tens of public chemical databases have been created and made available using internet technologies. In many cases fluent data exchange has occurred between these various databases as they source information from one another. While this has the advantages of linking together multiple data sources the results also include the proliferation of errors across the various databases. The lack of a public authority to resolve such errors significantly affects the quality of freely accessible chemical information. While ChemSpider has previously allowed a crowdsourcing approach to curation efforts have now migrated to addressing this problem using a "federated resolver" approach. This presentation will report on our work in this area.
The document summarizes a presentation about SciFindern, a new product from CAS that aims to help scientists conduct research more efficiently. SciFindern features a new user interface, improved relevance algorithm, and additional content and tools to help users find relevant information faster. It also integrates enhanced synthetic planning capabilities through ChemPlanner to help researchers design chemical syntheses more effectively. The presentation promotes how SciFindern can save scientists time in their work and help advance their research.
ChemSpider is a structure centric database hosted by the Royal Society of Chemistry and integrating over 25 million chemical compounds to over 400 internet-based resources including many public domain databases, Wikipedia, chemical vendors, patents, publications and other web-based services. The intention is for ChemSpider to become one of the primary online hubs for chemists to source chemistry related data. During the development of the ChemSpider database we have utilized numerous approaches to standardizing, curating and validating the data supplied to us for hosting and integration. This presentation will provide an overview of our initial development of the ChemSpider database and provide an overview of our present processes and procedures for handling incoming data depositions. We will also discuss how crowdsourcing can help to expand, curate and validate the data on the ChemSpider database.
This was a presentation I gave to an audience at Nature Publishing Group in New York on May 7th 2009. It's a long presentation and over an hour in length. Not much new here relative to other presentations...just a knitting together of many of the others on here.
There is an increasing availability of free and open access resources for scientists to use on the internet. Coupled with an increasing number of Open Source software programs we are in the middle of a revolution in data availability and tools to manipulate these data. ChemSpider is a free access website built with the intention of providing a structure centric community for chemists. As an aggregator of chemistry related information from many sources, at present over 21.5 million unique chemical entities from over 190 separate data sources, ChemSpider has taken on the task of both robotically and manually integrating and curating publicly available data sources. ChemSpider has also provided an environment for users to deposit, curate and annotate chemistry-related information. This has allowed the community to enhance ChemSpider by adding analytical data, associating synthetic pathways and publications and connecting to social networking resources. I will discuss how ChemSpider is fast becoming the premier curated platform and centralized hub for resourcing information about chemical entities and how the platform provides the foundation data for services allowing the analysis of analytical data and collaborative science.
The document discusses collaborative innovation and collective intelligence in scientific data and research. It notes that researchers now spend more time searching for information than analyzing it. Key trends include openness and interoperability of data, personalization of search results, and collaboration and trusted views. PureDiscovery's BrainSpace application transforms static documents into a semantic intelligence that can be accessed by anyone to find related people and information. It clusters content from ScienceDirect into "Brains" on different research topics to allow for semantic search and inference. This helps solve problems with traditional search by providing contextual links between concepts and accelerating innovation through collective intelligence.
ChemSpider was developed with the intention of aggregating and indexing available sources of chemical structures and their associated information into a single searchable repository and making it available to everybody, at no charge. There are many tens of chemical structure databases such as literature data, chemical vendor catalogs, molecular properties, environmental data, toxicity data, analytical data etc. and no single way to search across them. Despite the diversity of databases available online their inherent quality, accuracy and completeness is lacking in many regards. ChemSpider was established to provide a platform whereby the chemistry community could contribute to cleaning up the data, improving the quality of data online and expanding the information available to include data such as reaction syntheses, analytical data and experimental properties. ChemSpider has now grown into a database of well over 20 million chemical substances integrated with over 300 disparate data sources, many of these directly supporting the Life Sciences. This presentation will provide an overview of our efforts to improve the quality of data online, to provide a foundation for the semantic web for chemistry and to provide access to a set online tools and services to support access to these data. I will also discuss how ChemSpider is being used to enhance Semantic Publishing in Chemistry at RSC.
In recent years, in parallel with the general broad trend of information proliferation, many tens of public chemical databases have been created and made available using internet technologies. In many cases fluent data exchange has occurred between these various databases as they source information from one another. While this has the advantages of linking together multiple data sources the results also include the proliferation of errors across the various databases. The lack of a public authority to resolve such errors significantly affects the quality of freely accessible chemical information. While ChemSpider has previously allowed a crowdsourcing approach to curation efforts have now migrated to addressing this problem using a "federated resolver" approach. This presentation will report on our work in this area.
Semantic Web for 360-degree Health: State-of-the-Art & Vision for Better Inte...Amit Sheth
Ora Lassila and Amit Sheth, "Semantic Web for 360-degree Health: State-of-the-Art & Vision for Better Interoperability", Invited Talk at ONC-HHS Invitational Workshop on Next Generation Interoperability for Health, Washington DC, January 19-20, 2011.
The original abstract for the talk is below BUT the talk changed based on a big interest in InChI and the possibilities to use in a Semantic Web for Chemistry
The increasing availability of free and open access resources for scientists on the internet presents us with a revolution in data availability. However, freedom costs and in many cases the cost is quality. ChemSpider is a free access website for chemists built with the intention of providing a structure centric community for chemists. As an aggregator of chemistry related information from many sources, at present over 21.5 million unique chemical entities from over 150 separate data sources, ChemSpider has taken on the task of both robotically and manually curating publicly available data sources. This presentation will provide an overview of how a curated platform can become the centralized hub for resourcing information about chemical entities. We will also present ChemMantis, an entity extraction platform for extracting chemical names and scientific terms in documents and providing a platform for structure-based searching of Open Access chemistry literature.
DataFAIRy bioassays pilot -- lessons learned and future outlookIsabella Feierberg
We describe a precompetitive collaboration that makes public life science data FAIR and annotated with detailed, high quality metadata, at a shared cost. A data model based on public ontologies was defined to address the participants' business questions. This slide deck was presented at the Cambridge Cheminformatics meeting on June 2, 2021.
This document summarizes a presentation by Timothy Hoctor, VP of Professional Services at Elsevier, about Elsevier's strategic vision and professional services. The key points are:
1) Elsevier aims to increase R&D productivity by linking data across the development spectrum and increase return on information through enhanced search and visualization tools.
2) Elsevier's Professional Services team leverages Elsevier's capabilities to provide customized data management and analysis solutions.
3) Elsevier's strategic objective is to become a leading collaborator in R&D data management through services like data mapping, gap analysis, data governance, and integrated data management.
RSC|ChemSpider is one of the world’s largest online resources for chemistry related data and services. Developed with the intention of delivering access to structure-based chemistry data via the internet the ChemSpider platform hosts over 26 million unique chemical compounds aggregated from over 400 data sources and provides an environment for the community to both annotate and curate these existing data as well as deposit new data to the system. The search system delivers flexible querying capabilities together with links to external sites for publication and patent data. This presentation will review the present capabilities of the ChemSpider system providing direct examples of how to use the system to source high quality data of value to chemists. We will discuss some of the challenges associated with validating data quality and examine how ChemSpider is a part of the new “semantic web for chemistry”. ChemSpider has also spawned a number of additional projects include ChemSpider SyntheticPages for hosting openly peer-reviewed chemical synthesis articles, Learn Chemistry Wiki for students learning chemistry and SpectraSchool for learning spectroscopy.
Scientists commonly find themselves in a state of overwhelm in regards to the availability of information accessible to them. The distribution of resources now includes the entire space of the worldwide web, access to primary databases such as CAS and, commonly, a plethora of internally developed systems. While the web has provided improved access to chemistry-related information there has not been an online central resource allowing integrated chemical structure-searching of chemistry databases, chemistry articles, patents and web pages such as blogs and wikis. ChemSpider has built a structure centric community for chemists by providing free access to an online database and collaboration tool for chemists. The online database offers an environment for curating the data on ChemSpider as well as the deposition of chemical structures, analytical data and associated information and provides a significant knowledge base and resource for chemists working in different domains. An overview of present and future capabilities is given.
Elsevier is the world's largest publisher of scientific, medical and technical (STM) content. An early adopter of XML as a standard representation for content, Elsevier has used MarkLogic in the development of a range of information access and discovery solutions for its customers. This presentation will cover Elsevier's experience with XML-centric content management systems in general and MarkLogic's technology in specific, describing Elsevier's initial adoption and uptake of the technology, current use within the Elsevier suite of online products and solutions, and opportunities for future use. Design patterns for content repositories within a publishing context that have emerged during our use of the technology will be described, and we will touch on a number of issues that have emerged, including XQuery and its adoption within the developer community, the challenges facing XML from new representations for documents and metadata such as JSON and RDF, and the delivery of search applications based on XML infrastructure.
Similar to Reaxys for chemistry research - E-workbook integration - webinar - 20 Nov 2012 (20)
How predictive models help Medicinal Chemists design better drugs_webinarAnn-Marie Roche
All scientific disciplines, including medicinal chemistry, are experiencing a revolution in unprecedented rates of data being generated and the subsequent analysis and exploitation of this data is increasingly fundamental to innovation. Using data to design better compounds is a challenge for Medicinal and Computational chemists.
The design of small-molecule drug candidates, encompassing characteristics such as potency, selectivity and ADMET (absorption, distribution, metabolism, excretion and toxicity) is a key factor in the success of clinical trials and computer-aided drug discovery/design methods have played a major role in the development of therapeutically important small molecules for over three decades. These methods are broadly classified as either structure-based or ligand-based.
In this webinar our expert Dr. Olivier Barberan will discuss ligand-based methods and he will cover the following:
How to use only ligand information to predict activity depending on its similarity/dissimilarity to previously known active ligands.
- Discuss ligand-based pharmacophores, molecular descriptors, and quantitative structure-activity relationships and important tools such as target/ligand databases necessary for successful implementation of various computer-aided drug discovery/design methods in a drug discovery campaign.
Webinar: New RMC - Your lead_optimization Solution June082017Ann-Marie Roche
The document discusses Reaxys Medicinal Chemistry and how it supports hit-to-lead and lead optimization processes. It provides high quality data on topics like efficacy, ADMET properties, and animal models to help computational and medicinal chemists. The pX concept normalizes bioactivity measurements like IC50, Ki, and % inhibition into a single comparable metric, making it possible to compare compound affinity regardless of the metric reported. This allows researchers to more easily search for and analyze active compounds.
Oil&Gas Thought Leader Webinar - New Plays for Old Ideas - Dr.Gabor TariAnn-Marie Roche
In our April 2017 webinar, three industry experts shared their research and demonstrated the importance of focusing on fundamental geologic and geophysical research approaches that integrate variety of data, information and concepts from disparate sources and related disciplines.
This back-to-fundamentals research can both inspire and accelerate exploration teams’ thinking about petroleum systems and lead to a path to success.
Dr Gabor Tari is currently the Group Chief Geologist at OMV. He has over 20 years’ experience working in upstream oil & gas and has worked for Amoco, BP, and Vanco, before joining OMV in 2007. Gabor has worked on exploration projects in basins around the globe, including Romania, Angola, North Africa, and the Middle East. He has authored over 50 scientific publications, presented papers at dozens of conferences, and most recently co-authored the book Permo-Triassic Salt Provinces of Europe, North Africa and the Atlantic Margins, with Dr Joan Flinch (Repsol) and Juan Soto, Professor of Geodynamics in the Granada University and in the Instituto Andaluz de Ciencias de la Tierra, Spain, which is currently available from Elsevier for pre-order online.
Gabor discussed and shared some examples of how new plays can be built on a solid foundation of petroleum system development and research, and how new ideas can be garnered from building on published research of oil & gas companies, academia, service providers and consultants.
Oil&Gas Thought-Leader Webinar - New Plays for Old Ideas - Dr. Rob ForknerAnn-Marie Roche
In our April 2017 webinar, three industry experts shared their research and demonstrated the importance of focusing on fundamental geologic and geophysical research approaches that integrate variety of data, information and concepts from disparate sources and related disciplines. This back-to-fundamentals research can both inspire and accelerate exploration teams’ thinking about petroleum systems and lead to a path to success.
Dr Rob Forkner is a carbonate geologist at Statoil, working in the carbonate plays and reservoirs research group in Austin, Texas, focusing on carbonate play prediction in Atlantic margin systems. Prior to Statoil, Rob worked at Maersk and Shell in onshore and offshore in well planning, geosteering, high-resolution sequence stratigraphy and facies prediction, carbonate sedimentology in unconventional assets, evaporite classification and prediction, rock typing, and more recently, carbonate system suppression and recovery during Oceanic Anoxic Events.
Oil&Gas Thought-Leader Webinar - New Plays for Old Ideas - Dr. Sander HoubenAnn-Marie Roche
Dr. Sander Houben presented on combining paleoceanographic and exploration tools to study Early Jurassic anoxic events. He discussed how carbon isotopes can be used as a stratigraphic tool to analyze perturbations to the carbon cycle during these events. Palynological analysis of indicators of photic zone anoxia and chemocline migration provided insight into changes in water column ecology. A case study of the Toarcian OAE and Posidonia Shale Formation showed how isotopic analyses revealed a major increase in export of hydrogen-rich organic matter due to intensified primary productivity by diazotrophs under low oxygen conditions. Paleoceanographic observations combined with an exploration geology perspective provided understanding of the formation of
Embase for pharmacovigilance: Search and validation March 22 2017Ann-Marie Roche
Scientific literature plays a critical role in Pharmacovigilance and Drug Safety workflows. Monitoring literature for mentions of adverse drug reactions (ADRs) is mandated by regulatory bodies, and marketing authorization holders (MAHs) that do not properly report ADRs can be subject to heavy fines. With an increasing volume of unstructured content to cover, along with rising labor costs, MAHs are looking for ways to make their literature monitoring more effective and efficient.
Abstract and indexing (A&I) databases play an important role in Literature Monitoring – due to the vast amount of scientific literature published daily – in order for MAH’s to locate specific articles or conference presentations that may be relevant for their products (for both benefit/risk analysis and ADR detection). Rather than reading all the literature, MAH’s create search strategies that identify the relevant records in A&I databases and execute the searches regularly. GVP module VI mandates that searches are done at least weekly, but many companies maintain a daily monitoring and review cycle.
In this webinar, Senior Product Development Manager Embase, Dr. Ivan Krstic discussed best practices for saving time, staying current, validating search strategies and mitigating risk in the face of these increasingly complex processes in literature monitoring
Literature Management for Pharmacovigilance: Outsource or in-house solution? ...Ann-Marie Roche
Pharmaceutical companies are required to screen scientific literature on a regular basis and this comes with many challenges, such as handling large amounts of data, building search strings and integrating EMA MLM results. Out-sourcing literature screening to service providers reduces the workload for the PV-team, but how does it impact the literature management process overall? Maybe it results in decreased oversight and additional activities like audits and reconciliation? And what about building the search strategy?
During this webinar our PV expert, Dr. Joyce De Langen spoke about the following:
• The importance of literature management in Pharmacovigilance and the challenges.
• An evaluation of the benefits and risks of outsourcing literature management versus alternative solutions.
About the speaker:
Joyce de Langen, Ph.D has more than 10 years of experience in the domain of pharmacovigilance and drug safety. Through her work in the pharmaceutical industry, academia and regulatory authorities, Joyce has developed a broad perspective and knowledge in pharmacovigilance and drug safety.
Finding the right medical device information in embase 11 2016Ann-Marie Roche
The document discusses guidelines for systematic reviews of biomedical literature in Clinical Evaluation Reports (CERs) for medical devices, highlighting how Embase addresses the requirements through its comprehensive indexing of devices, manufacturers, and adverse effects, as well as features for building sensitive searches. It also provides examples of searches in Embase to find information on device clinical performance, comparisons, and safety for a case study on an everolimus eluting coronary stent.
The document discusses medical device adverse event reporting requirements, including definitions of reportable events and timelines for submitting reports to regulatory agencies. It provides an overview of the classification system for medical devices and regulations around reporting malfunctions, deaths and serious injuries caused by devices. Reporting requirements and challenges involving software as a medical device are also reviewed.
The All-New 2016 Engineering Academic Challenge - developed by students for students
The Engineering Academic Challenge (formerly as the Knovel Academic Challenge) is an immersive, 5-week interactive problem-set competition, featuring weekly thematic engineering challenges built around five transdisciplinary themes inspired by the National Academy of Engineering Grand Challenges.
Literature monitoring for pv what are we doing at galderma elsevier webinarAnn-Marie Roche
The document discusses literature monitoring for pharmacovigilance. It describes weekly monitoring of individual case safety reports and periodic monitoring through development safety update reports and periodic benefit-risk evaluation reports. Key databases for literature searches are Medline and Embase. While Embase has more extensive drug coverage, searches on Medline via PubMed are more reliable due to the potential for loss of MeSH subheadings when mapping to Emtree and the risk of false negatives and positives when searching Embase alone. Literature searches support signal detection and periodic evaluation of a product's safety profile.
This document discusses how drug analytics based on manually extracted semantic relationships in Embase can be useful for drug development, repurposing, and safety. It describes how relationships between drugs, diseases, and adverse reactions that are manually indexed can provide valuable information for drug repurposing, development, and safety. Specific examples are provided to show how the semantic relationships can guide drug repositioning strategies, investigate new combination drugs, identify drug-drug interactions, collect drug comparison data, and help improve risk management.
This document discusses Lean Six Sigma and resources available through Knovel to support Lean Six Sigma implementation. It provides an overview of the Lean Six Sigma implementation process including strategic leadership and vision, deployment planning, and execution and results. It describes Knovel's Lean Six Sigma resources such as handbooks, case studies, templates, and guides covering tools like DMAIC, DOE, SPC etc. that can help with the different belts and project phases from Define to Control. Other resources discussed include those for Design for Six Sigma and practical applications/case studies.
Phil Lorenzi discusses pathway analysis approaches and their uses in biomedical research and drug development. He compares strategies for analyzing the autophagy and apoptosis pathways, finding that integrating multiple methods provides the most comprehensive understanding. Lorenzi also provides examples of how pathway analysis could have predicted problems with COX-2 inhibitors and helped explain past failures of AKT inhibitors. He concludes that pathway analysis is consistent with approvals of EGFR, MEK, RANKL and PARP inhibitors and may support development of GLS inhibitors.
Searching literature databases for post authorisation safety studies (pass)Ann-Marie Roche
This document discusses using literature databases like Embase to conduct post-authorization safety studies (PASS) through systematic literature reviews and meta-analyses. It provides an example PASS on the drug brentuximab vedotin that identified adverse events like peripheral neuropathy and infections. The document reviews how to structure a literature search using the PICO framework and Embase's in-depth indexing of concepts, relationships, and causality to comprehensively identify safety outcomes reported for a drug.
Julie glanville embase sunrise seminar may 2016Ann-Marie Roche
Simple text mining tools can help Embase users in several ways:
- Frequency analysis of terms in records can identify useful search terms and concepts to explore. Tools like EndNote and Voyant allow viewing frequencies of words in titles, abstracts, and subject headings.
- Phrase analysis identifies common word combinations or concepts in the text, beyond single words. Voyant and TERMINE are useful for this.
- Word collocation analysis shows which words frequently occur near each other, suggesting relationships between ideas. The Voyant collocates tool supports this.
- Cluster and network visualizations identify major themes or concepts within a set of records. VOSviewer creates visual maps of related terms.
Exploring records
Ian crowlesmith embase retrospective mla 2016Ann-Marie Roche
Embase began in 1946 as Excerpta Medica, founded to provide medical abstracts. It was acquired by Elsevier in 1971 and became available online in 1978. Key developments included introducing a controlled vocabulary called Emtree in 1987 and adding item types and check tags for evidence-based medicine in 1990. Currently, Embase indexes articles in great depth using natural language and extensively covers drugs and devices. The taxonomy Emtree is regularly updated to reflect new terms.
The document provides an update on new features and enhancements to Embase.com. Key points include:
- The addition of a new PICO search page that allows users to build clinical searches by splitting questions into Patient, Intervention, Comparison, and Outcome elements.
- Other enhancements include improved search tips, the ability to add synonyms and view all abstracts, as well as analytics capabilities for drug safety and repurposing based on triple indexing of content.
- Future plans include improvements to content, taxonomy, and indexing as well as a revamp of the search platform interface and functionality.
This document discusses upcoming changes to process safety management (PSM) regulations and standards. It notes several major industrial accidents in recent decades that prompted reforms. New PSM requirements in California will likely be adopted more widely and require more prescriptive tasks, reporting, and accountability. To ensure future PSM success, the document recommends: making no distinction between internal/external compliance; expanding the definition of mechanical integrity; understanding "double jeopardy"; not replacing investigations with management of change; knowing what the operations team is doing; and clarifying teamwork expectations regarding stop work authorizations.
This document describes a collaboration between Findacure, a UK charity focused on rare diseases, and Elsevier to mobilize informational resources for congenital hyperinsulinism (CHI), a rare genetic disease. Elsevier will provide Findacure access to its extensive literature database and text mining capabilities to summarize what is known about CHI mechanisms, identify potential drug targets, and find approved drugs that may treat CHI. The collaboration aims to support Findacure's efforts to drive research, develop treatments, and help patients by providing structured, analyzed information extracted from Elsevier's literature and linking researchers and institutions working on CHI.
Chapter wise All Notes of First year Basic Civil Engineering.pptxDenish Jangid
Chapter wise All Notes of First year Basic Civil Engineering
Syllabus
Chapter-1
Introduction to objective, scope and outcome the subject
Chapter 2
Introduction: Scope and Specialization of Civil Engineering, Role of civil Engineer in Society, Impact of infrastructural development on economy of country.
Chapter 3
Surveying: Object Principles & Types of Surveying; Site Plans, Plans & Maps; Scales & Unit of different Measurements.
Linear Measurements: Instruments used. Linear Measurement by Tape, Ranging out Survey Lines and overcoming Obstructions; Measurements on sloping ground; Tape corrections, conventional symbols. Angular Measurements: Instruments used; Introduction to Compass Surveying, Bearings and Longitude & Latitude of a Line, Introduction to total station.
Levelling: Instrument used Object of levelling, Methods of levelling in brief, and Contour maps.
Chapter 4
Buildings: Selection of site for Buildings, Layout of Building Plan, Types of buildings, Plinth area, carpet area, floor space index, Introduction to building byelaws, concept of sun light & ventilation. Components of Buildings & their functions, Basic concept of R.C.C., Introduction to types of foundation
Chapter 5
Transportation: Introduction to Transportation Engineering; Traffic and Road Safety: Types and Characteristics of Various Modes of Transportation; Various Road Traffic Signs, Causes of Accidents and Road Safety Measures.
Chapter 6
Environmental Engineering: Environmental Pollution, Environmental Acts and Regulations, Functional Concepts of Ecology, Basics of Species, Biodiversity, Ecosystem, Hydrological Cycle; Chemical Cycles: Carbon, Nitrogen & Phosphorus; Energy Flow in Ecosystems.
Water Pollution: Water Quality standards, Introduction to Treatment & Disposal of Waste Water. Reuse and Saving of Water, Rain Water Harvesting. Solid Waste Management: Classification of Solid Waste, Collection, Transportation and Disposal of Solid. Recycling of Solid Waste: Energy Recovery, Sanitary Landfill, On-Site Sanitation. Air & Noise Pollution: Primary and Secondary air pollutants, Harmful effects of Air Pollution, Control of Air Pollution. . Noise Pollution Harmful Effects of noise pollution, control of noise pollution, Global warming & Climate Change, Ozone depletion, Greenhouse effect
Text Books:
1. Palancharmy, Basic Civil Engineering, McGraw Hill publishers.
2. Satheesh Gopi, Basic Civil Engineering, Pearson Publishers.
3. Ketki Rangwala Dalal, Essentials of Civil Engineering, Charotar Publishing House.
4. BCP, Surveying volume 1
How to Make a Field Mandatory in Odoo 17Celine George
In Odoo, making a field required can be done through both Python code and XML views. When you set the required attribute to True in Python code, it makes the field required across all views where it's used. Conversely, when you set the required attribute in XML views, it makes the field required only in the context of that particular view.
বাংলাদেশের অর্থনৈতিক সমীক্ষা ২০২৪ [Bangladesh Economic Review 2024 Bangla.pdf] কম্পিউটার , ট্যাব ও স্মার্ট ফোন ভার্সন সহ সম্পূর্ণ বাংলা ই-বুক বা pdf বই " সুচিপত্র ...বুকমার্ক মেনু 🔖 ও হাইপার লিংক মেনু 📝👆 যুক্ত ..
আমাদের সবার জন্য খুব খুব গুরুত্বপূর্ণ একটি বই ..বিসিএস, ব্যাংক, ইউনিভার্সিটি ভর্তি ও যে কোন প্রতিযোগিতা মূলক পরীক্ষার জন্য এর খুব ইম্পরট্যান্ট একটি বিষয় ...তাছাড়া বাংলাদেশের সাম্প্রতিক যে কোন ডাটা বা তথ্য এই বইতে পাবেন ...
তাই একজন নাগরিক হিসাবে এই তথ্য গুলো আপনার জানা প্রয়োজন ...।
বিসিএস ও ব্যাংক এর লিখিত পরীক্ষা ...+এছাড়া মাধ্যমিক ও উচ্চমাধ্যমিকের স্টুডেন্টদের জন্য অনেক কাজে আসবে ...
Leveraging Generative AI to Drive Nonprofit InnovationTechSoup
In this webinar, participants learned how to utilize Generative AI to streamline operations and elevate member engagement. Amazon Web Service experts provided a customer specific use cases and dived into low/no-code tools that are quick and easy to deploy through Amazon Web Service (AWS.)
How to Setup Warehouse & Location in Odoo 17 InventoryCeline George
In this slide, we'll explore how to set up warehouses and locations in Odoo 17 Inventory. This will help us manage our stock effectively, track inventory levels, and streamline warehouse operations.
How to Fix the Import Error in the Odoo 17Celine George
An import error occurs when a program fails to import a module or library, disrupting its execution. In languages like Python, this issue arises when the specified module cannot be found or accessed, hindering the program's functionality. Resolving import errors is crucial for maintaining smooth software operation and uninterrupted development processes.
Main Java[All of the Base Concepts}.docxadhitya5119
This is part 1 of my Java Learning Journey. This Contains Custom methods, classes, constructors, packages, multithreading , try- catch block, finally block and more.
This presentation was provided by Steph Pollock of The American Psychological Association’s Journals Program, and Damita Snow, of The American Society of Civil Engineers (ASCE), for the initial session of NISO's 2024 Training Series "DEIA in the Scholarly Landscape." Session One: 'Setting Expectations: a DEIA Primer,' was held June 6, 2024.
BÀI TẬP DẠY THÊM TIẾNG ANH LỚP 7 CẢ NĂM FRIENDS PLUS SÁCH CHÂN TRỜI SÁNG TẠO ...
Reaxys for chemistry research - E-workbook integration - webinar - 20 Nov 2012
1. Your Presenters: Your Host:
Sebastian Radestock - Chris
Elsevier Flemming
Phillip McHale – PerkinElmer
Welcome to our Reaxys webinar!
Reaxys and Electronic Lab notebooks –
Integrated workflow
2. The world of chemistry at your fingertips
Reaxys is the most powerful and versatile chemistry discovery engine
Essential • 400 journals, dating back to 1771
information • 500 million experimental facts
• Essential chemistry patents
• Reaxys ranking algorithm
Relevant
• Cutting-edge filters
answers
• Taxonomy-driven search
Actionable • Intuitive user interface
chemistry • Integration into Electronic Lab Notebooks
• Effective chemistry research and learning
slide 2
3. Reaxys for pharma industry
Early- Pre- Post
Clinical Approval Production
stage R&D clinical market
Medicinal chemist Process chemist
“I need to connect Patent chemist “I need to scale-up to
structure and “I need to confirm production quantities”
bioactivity properties” novelty”
Synthetic chemist
“I need to define the easiest and most
productive way to reach my target compound”
Cheminformatician Information professional
“I need to understand the “I need chemists and life scientists in my organization to
chemistry white space” have access to the best possible chemistry information”
slide 3
4. Reaxys for chemical industry
Product Scale-up
Evaluate Product Technical Product
develop- and
market selection review launch
ment production
Research chemist Process chemist
“I need to understand the Patent chemist “I need to scale-up to
behavior of existing chemicals “I need to confirm production quantities”
for my R&D efforts” novelty”
Synthetic chemist Analytical chemist
“I need to define the easiest and most “I need to to have accurate
productive way to reach my target compound” data for effective analysis”
Cheminformatician Information professional
“I need to understand the “I need chemists and life scientists in my organization to
chemistry white space” have access to the best possible chemistry information”
slide 4
5. Reaxys for academia
Concepts Write up Research grant
Teaching, learning Lab work
search publication proposal writing
Librarian Research chemist Principle Investigator
“I need a simple system to “I need to define an “I need reliable references
introduce chemistry innovative way to reach and easy access to
information search principles” my target compound” experimental data”
Faculty PhD candidate Department Head
“I need an easily digestible “I need to understand the “I need accurate, relevant
introduction to chemistry” chemistry white space” data for credible proposals”
Student Librarian
“I need something to make “I need researchers in my organization to have access to the
sense of chemistry” best possible chemistry information”
slide 5
6. Essential information: For a range of questions
Broad and in-depth comparisons of compounds
o Which compounds have this physicochemical property?
o Which compounds have the same biological effects?
o Which compounds are similar to this one?
The latest detailed information about compounds
o Does a compound with this structure exist?
o What are its physical characteristics?
o Is it toxic or carcinogenic?
o Are any other biological effects known?
The availability of known compounds
o How can I synthesize this compound? Where can I buy it?
o Can I make something like it?
o Can I make it better?
slide 6
7. Essential information: 400+ experimental fields
Physicochemical
Chemical structures properties
Chemical syntheses Pharmacology
Reaxys excerpts all relevant data, even from footnotes and text
Deep indexing makes Reaxys unique
slide 7
8. Actionable chemistry: User interface
Everything can be
seen in context at
a glance
Powerful filters to
navigate through
complex dataset
Automated
synthesis for more
effective route
planning
slide 8
9. Actionable chemistry: Reaxys in your workflow
In-house data: Reaxys APIs:
Seamless Combine the
integration for quality data you
maximized search get from Reaxys
efficiency with in-house
creativity to build
new solutions tailor-
PubChem: made for your
Includes specific research
biology and interests
pharmacology
information
Commercial Structure Flat File:
availability: Incorporate
Data and
Electronic Lab Notebooks: information into data
purchasing Improve collaboration, mining and internal
possibilities minimize errors, save time search systems
slide 9
11. A Customer-Driven Initiative
• Chemists plan, execute and record their syntheses and experiments in
electronic laboratory notebooks (ELNs)
• E-Notebook from PerkinElmer Informatics is a widely deployed ELN
• Chemists also plan and validate their ideas for experiments and
syntheses by checking published information in the literature and
patents
• Reaxys is a workflow solution for research chemists that provides
extensive information on chemical compounds, related physical and
pharmacological properties, and synthesis information.
• Customers asked Elsevier and PerkinElmer Informatics to work
together to integrate E-Notebook and Reaxys to provide a more
efficient and productive search experience
• This presentation illustrates the results of this integration for enhanced
productivity.
slide 11
These intentions may change without notice as we respond to customer
requirements.
12. Workflow Overview
• Draw or select a compound or reaction of interest in E-Notebook
• Use standard E-Notebook tools
• Search for this compound/reaction + optional other criteria in
Reaxys
• Supports Reaxys structure search criteria and methods
• Search other parameters (e.g. yield, date, etc.)
• Seamless transfer of search parameters from E-Notebook into
Reaxys
• Inspect results in Reaxys
• Use Reaxys navigation, filter and sorting tools as needed
• Select information of interest and send back to E-Notebook
• Seamless transfer from Reaxys back into E-Notebook
• Specify which reaction details to import and into which section
• Selected information populates appropriate sections in E-Notebook
• Can include reaction, preparative method and literature reference
Seamless and Simple
These intentions may change without notice as we respond to customer
requirements.
slide 12
13. Design Imperatives
• Retain familiar features of both applications in situ
• No need to blur or replicate functionality
• E-Notebook for experiment planning and data capture
• Reaxys for search result navigation and data selection
• Make interaction as seamless as possible
• Simple add-in to E-Notebook
• Push button to send search to Reaxys
• Push button to return data to E-Notebook sections
• Only one log in on first use
slide 13
These intentions may change without notice as we respond to customer
requirements.
14. Typical Workflow I
• Draw or select a molecule or reaction of interest in E-
Notebook
Click Reaxys Search button: Reaxys Query Form appears
slide 14
These intentions may change without notice as we respond to customer
requirements.
15. Typical Workflow II
• Specify Reaxys search parameters
Add optional property search criteria (e.g. Yield > 80%): click
Search
slide 15
These intentions may change without notice as we respond to customer
requirements.
16. Typical Workflow III
• Inspect search results, using Reaxys navigation and
filtering tools Click ELN Output
Select results to send back to E-Notebook
slide 16
These intentions may change without notice as we respond to customer
requirements.
17. Typical Workflow IV
• Select export criteria
Click Transfer to ELN
slide 17
These intentions may change without notice as we respond to customer
requirements.
18. Typical Workflow V
Select reaction details to transfer to ELN
Specify ELN section for imported data
Click Import
slide 18
These intentions may change without notice as we respond to customer
requirements.
19. Typical Workflow V
• Exported results are inserted into E-Notebook
slide 19
These intentions may change without notice as we respond to customer
requirements.
20. Reaxys Hitlist and Link to Reaxys
• Reaxys Hitlist lists all selected reactions and has links back
to records in Reaxys
slide 20
These intentions may change without notice as we respond to customer
requirements.
21. Delivery
• Integration capability is available in E-Notebook via a
simple add-in
• Add-in is available for download from SciStore.com
• Simple install to existing E-Notebook systems:
customers can do this themselves
• Works with E-Notebook v12
• Provided at no extra charge to E-Notebook customers
with a current license
• Also requires a current license to Reaxys
slide 21
These intentions may change without notice as we respond to customer
requirements.
22. Questions?
slide 22
These intentions may change without notice as we respond to customer
requirements.
Editor's Notes
Reaxys helps you find essential, relevant and actionable chemistry information. Whatever field you are in, if you have a chemistry question, Reaxys provides answers to support critical decisions. It also enables effective chemistry learning from an undergraduate level and beyond.Reaxys provides unmatched access to truly relevant literature with an unparalleled breadth and depth of physicochemical and bioactivity properties data. (NOTE: as of Jan 2013, Reaxys content coverage will be significantly increased to 15,000 journals). Reaxys Ranking Algorithm. This means that all substances in Reaxys have underwent careful cheminformatic calculations, and the substance is assigned a scoring number – which is the sum of various parameters (e.g. if the reaction is fully described it has a high score, if it has by-products it has a low score).
Message: it is essential to get the right information during early stage R&D because it will influence the whole pipeline, any delay will cost time and money and Reaxys fits the needs of a varying group of chemists
Message: it is essential to get the right information during early stage R&D because it will influence the whole pipeline, any delay will cost time and money and Reaxys fits the needs of a varying group of chemists
Message: it is essential to get the right information during early stage R&D because it will influence the whole pipeline, any delay will cost time and money and Reaxys fits the needs of a varying group of chemists
Reaxys was designed specifically to answer a research scientist’s key chemistry questions. It is built around the fundamental questions that researchers ask when thinking about the chemistry. Other databases built around a bibliographic approach tell researchers about what they can find in any given article, without providing cross-source, bigger picture input. This makes the Reaxys data actionable, meaning researchers can take the results they find in Reaxys and move straight to the lab with confidence. When using a bibliographic information resource the workflow is longer and may result in the need to pursue/read multiple articles to get the overview of one particular reaction or substance.
Self-explaining – highlights how Reaxys has been designed with chemists’ needs in mind
Actionable Chemistry: Into your workflow (left hand side)The Reaxys Team is committed to continuing to deliver in alignment with researcher needs and expectations. We work in partnership with commercial availability providers such as eMolecules, ACD and ChemACX. ACD and ChemACX require external licenses, but eMolecules is a free service and has incorporated the ability to purchase commercially available materials starting from Reaxys. PubChem compounds have been integrated into Reaxys – giving Reaxys an extensive base of compounds, valuable for any initial prior-art searching. Links out to the PubChem database also give valuable additional biological and pharma data on the compounds.Reaxys also works with major Electronic Lab Notebook (ELN) providers – such as PerkinElmer (formerly CambridgeSoft) and IDBS. As a consequence you can start easily in Reaxys or the ELN and continue smoothly throughout your workflow. Interoperability between Reaxys and the ELN means an elimination of transcription errors, saving time throughout the chemistry workflow and makes it easy to compare and contrast in-house chemistry preparation information with measured, published routes to design the optimal pathway.Finally, Reaxys is also working with some companies to integrate their proprietary data directly into the Reaxys interface – normalizing and de-duplicating as appropriate, so that scientists throughout those organizations have access to their data and the published data in an intuitive interface for maximum ease of search.Actionable Chemistry: delivered the way you want (right hand side) – not relevant for A&G – only mention if askedIn addition to the variety of partners and ways in which data can be incorporated into Reaxys, Reaxys also enables multiple entry points to the Reaxys data, outside of the standard interface. This ensures that the power of Reaxys fully serves individual organization or departmental needs. Powerful tools for interactive searching and data retrieval are necessary to gain additional insights and efficiency. Reaxys makes this possible through its two APIs – where Reaxys’ quality data can be combined with in-house creativity to build new solutions tailor-made to specific research interests, for example a federated search system for effective cross-solution searches. In addition to the APIs, Reaxys also enables smarter decisions in chemical space analysis, analog sourcing, hit-to-lead programs and IP prior-art searching via the Reaxys Structure Flat File. We understand that the traditional interface doesn’t fit every workflow, but that the data in Reaxys is valuable in chemical space analysis, data processing elements for data pipelining or similar processes, and have enabled access to the content accordingly.