EUGM 2013 - Akos Papp (ChemAxon) - Compound Registration

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The Compound Registration product was released in January, and now is joining ChemAxon’s standard release cycles from version 6.0. The presentation will cover functionalities, such as the automatic registration process including the bulk loading of chemical compounds, performing corrections in the Staging Area, the amendment of exiting compounds as well as other helpful administrative tools. A dedicated section of the demonstration will focus on both the configurability of the software to handle different business logics and the seamless integration into corporate systems using the related web services. Finally, an overview of the short and long term plans will be given.

Technologie Business News & Politik

Compound Registration
Ákos Papp

Outline
History of the Compound Registration product
A typical corporate architecture
Demo
Other configuration options

Current
version
at GSK
History
Official Release

Registration Services
Compound Registry
Web based GUI
Poller services
Upstream
Data Sources
(ELN, IJC DBs)
Amendment
Staging Area
Submission
Correction
Downstream
services
Form based
registration
Bulk
Registration Other
DBs
Compound
Repository
Browser based GUI
(IJC Web, Plexus)
Search and
reporting
Audit Administration Search
Autoregistration
service
A typical corporate architecture

Demo

Other configuration options

Summary

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Created in september 2003, the “Chimiothèque Nationale” (CN) – French Academic Compound Library – has for mission to federate collections of synthesis products, natural compounds and natural extracts available in French academic laboratories and to promote their scientific and industrial valorisation. Information concerning available molecules and extracts are contained in two databases (synthesis products, natural compounds and natural extracts), accessible through a web portal (http://www.chimiotheque-nationale.org/). The compounds database currently refers about 50,000 molecules coming from 30 French academic laboratories. The chemical compound database is built on Oracle database and IDBS tools (ActivityBase and ChemXtra). Chemaxon tools are also integrated in the CN information system : Marvin applet and calculator plugins. For several reasons (including software maintenance costs and evolutivity), we decided recently to evaluate the possibility to move to Chemaxon tools (Jchem, Jchem Cartridge and Standardizer). I will show you the present and future (expected) use of Chemaxon tools in the CN information system.

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The Marvin package consists of applications for drawing and visualization of chemical structures and reactions. We will focus on the main features of MarvinSketch version 6.0 giving special attention to structure drawing, displaying and usability improvements. To finish we will be looking at the new member of the package: Marvin for JavaScript, which we will introduce as an easily integrable web component for 2D sketching and basic rendering.

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Finding the maximum common substructure (MCS) among molecules has many applications in the field of cheminformatics. It can be used in automated reaction mapping and molecule alignment, and it is also a popular measure of similarity, just to name a few. However, the complexity of the problem makes finding the exact MCS of two molecules too time-consuming for most use cases. At ChemAxon, we employ approximation algorithms in MCS search, but building one which is both practically fast and accurate is still a challenge. To meet the increasing demands on effective MCS search, we have taken our previous approach and applied different heuristics to further improve its speed and accuracy. The results are very promising, both in large-scale tests involving thousands of different compounds, and in application-specific cases.

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In the drug discovery process high-throughput screening is often applied as initial procedure for the identification of hit molecules against a certain target, e.g. an enzyme or G protein-coupled receptor. In addition, virtual screening campaigns utilizing commercially available compound libraries are often performed that allow the search for potential hit molecules within a much larger chemical space as usually accessible within the in-house compound libraries. Chemoinformatic tools provide the opportunity to assist in the setup of experimental and virtual screening campaigns (e.g. assembly of compound libraries) as well as the analysis of screening results and structures of hit compounds. In this presentation the implementation of ChemAxon tools into the European ScreeningPort workflow will be presented using selected examples from previous and ongoing experimental and virtual screening campaigns.

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The FMP has developed a database of commercially available compounds which is used to design our in-house HTS collection and is additionally applied to create focused libraries. But the dramatically increase of unique compounds of one order of magnitude from less than 10 to around 30 to 40 million compounds currently and approximately hundred million compounds in the next years requires a reorganization and redevelopment of our storage and searching strategy. To manage such a massive amount of data we developed a Registration Database for registration and normalisation of vendor catalogues. This database contains the highly redundant data of the vendor catalogues and is converted in a second step into the non-redundant Unique Structure Database which represents a data warehouse combining vendor data, structural descriptors and in-house classification tools including our earlier developed ADMET- and reactivity filters as well as our in-house fragment-based fingerprints used for library design tasks. The management of both database systems is part of a new developed Java application, which handles the user management for the data upload in the Registration Database and the conversion into the Unique Structure Database. Further a first version of a Web service is in preparation. This service allows the scientist not only to search for compounds and fragments in the Unique Structure Database but also to combine such a search with the FMP tools to classify compounds for their usability in biological assays.

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As scientists we need to deal with inordinate amounts of data every day: we generate, retrieve and manipulate new data as part of our job. Simple excel worksheets are not the solution in the modern era of drug discovery, development and beyond. In this session learn how you can use and integrate ChemAxon’s tools to solve your day-by-day tasks more quickly and efficiently. Whether you prefer a desktop, web-based or touch screen application, we have a solution. Learn how to manipulate your data using Instant JChem (on your desktop or via Web layer) or draw sophisticated queries using Marvin or our new addition Marvin for Java Script (Marvin JS) to reduce the search times, visualize your data in 3D using Marvin Space, export and explore chemistry with the Ubiquitous Excel using the JChem for Excel plugin and share ideas and data with you colleagues and/or collaborators using Crais Board. Integrate our tools in Pipeline Pilot and Knime protocols and generate new data to expedite your processes. Analyze your data using Spotfire through Instant JChem. Also learn how our newest addition, Plexus, will help you do you tasks on desktop using web technology.

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Apidays Singapore 2024 - Scalable LLM APIs for AI and Generative AI Applicati...

Apidays Singapore 2024 - Scalable LLM APIs for AI and Generative AI Applicati...

Apidays Singapore 2024 - Scalable LLM APIs for AI and Generative AI Applicati...

Corporate and higher education. Two industries that, in the past, have had a clear divide with very little crossover. The difference in goals, learning styles and objectives paved the way for differing learning technologies platforms to evolve. Now, those stark lines are blurring as both sides are discovering they have content that’s relevant to the other. Join Tammy Rutherford as she walks through the pros and cons of corporate and higher ed collaborating. And the challenges of these different technology platforms working together for a brighter future.

Corporate and higher education May webinar.pptx

Corporate and higher education May webinar.pptx

Corporate and higher education May webinar.pptx

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Axa Assurance Maroc - Insurer Innovation Award 2024

Axa Assurance Maroc - Insurer Innovation Award 2024

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This presentations targets students or working professionals. You may know Google for search, YouTube, Android, Chrome, and Gmail, but did you know Google has many developer tools, platforms & APIs? This comprehensive yet still high-level overview outlines the most impactful tools for where to run your code, store & analyze your data. It will also inspire you as to what's possible. This talk is 50 minutes in length.

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Powerful Google developer tools for immediate impact! (2023-24 C)

Powerful Google developer tools for immediate impact! (2023-24 C)

Sidekick Solutions uses Bonterra Impact Management (fka Social Solutions Apricot) and automation solutions to integrate data for business workflows. We believe integration and automation are essential to user experience and the promise of efficient work through technology. Automation is the critical ingredient to realizing that full vision. We develop integration products and services for Bonterra Case Management software to support the deployment of automations for a variety of use cases. This video focuses on the deployment of external web forms using Jotform for Bonterra Impact Management. This solution can be customized to your organization’s needs and deployed to support the common use cases below: - Intake and consent - Assessments - Surveys - Applications - Program registration Interested in deploying web form automations for Bonterra Impact Management? Contact us at sales@sidekicksolutionsllc.com to discuss next steps.

Web Form Automation for Bonterra Impact Management (fka Social Solutions Apri...

Web Form Automation for Bonterra Impact Management (fka Social Solutions Apri...

Web Form Automation for Bonterra Impact Management (fka Social Solutions Apri...

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Created by Mozilla Research in 2012 and now part of Linux Foundation Europe, the Servo project is an experimental rendering engine written in Rust. It combines memory safety and concurrency to create an independent, modular, and embeddable rendering engine that adheres to web standards. Stewardship of Servo moved from Mozilla Research to the Linux Foundation in 2020, where its mission remains unchanged. After some slow years, in 2023 there has been renewed activity on the project, with a roadmap now focused on improving the engine’s CSS 2 conformance, exploring Android support, and making Servo a practical embeddable rendering engine. In this presentation, Rakhi Sharma reviews the status of the project, our recent developments in 2023, our collaboration with Tauri to make Servo an easy-to-use embeddable rendering engine, and our plans for the future to make Servo an alternative web rendering engine for the embedded devices industry. (c) Embedded Open Source Summit 2024 April 16-18, 2024 Seattle, Washington (US) https://events.linuxfoundation.org/embedded-open-source-summit/ https://ossna2024.sched.com/event/1aBNF/a-year-of-servo-reboot-where-are-we-now-rakhi-sharma-igalia

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A Year of the Servo Reboot: Where Are We Now?

A Year of the Servo Reboot: Where Are We Now?

Building Digital Trust in a Digital Economy Veronica Tan, Director - Cyber Security Agency of Singapore Apidays Singapore 2024: Connecting Customers, Business and Technology (April 17 & 18, 2024) ------ Check out our conferences at https://www.apidays.global/ Do you want to sponsor or talk at one of our conferences? https://apidays.typeform.com/to/ILJeAaV8 Learn more on APIscene, the global media made by the community for the community: https://www.apiscene.io Explore the API ecosystem with the API Landscape: https://apilandscape.apiscene.io/

Apidays Singapore 2024 - Building Digital Trust in a Digital Economy by Veron...

Apidays Singapore 2024 - Building Digital Trust in a Digital Economy by Veron...

Apidays Singapore 2024 - Building Digital Trust in a Digital Economy by Veron...

Three things you will take away from the session: • How to run an effective tenant-to-tenant migration • Best practices for before, during, and after migration • Tips for using migration as a springboard to prepare for Copilot in Microsoft 365 Main ideas: Migration Overview: The presentation covers the current reality of cross-tenant migrations, the triggers, phases, best practices, and benefits of a successful tenant migration Considerations: When considering a migration, it is important to consider the migration scope, performance, customization, flexibility, user-friendly interface, automation, monitoring, support, training, scalability, data integrity, data security, cost, and licensing structure Next Wave: The next wave of change includes the launch of Copilot, which requires businesses to be prepared for upcoming changes related to Copilot and the cloud, and to consolidate data and tighten governance ShareGate: ShareGate can help with pre-migration analysis, configurable migration tool, and automated, end-user driven collaborative governance

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Strategize a Smooth Tenant-to-tenant Migration and Copilot Takeoff

Strategize a Smooth Tenant-to-tenant Migration and Copilot Takeoff

GenAI Risks & Security Meetup 01052024.pdf

GenAI Risks & Security Meetup 01052024.pdf

GenAI Risks & Security Meetup 01052024.pdf

In the thrilling conclusion to 2023, ransomware groups had a banner year, really outdoing themselves in the "make everyone's life miserable" department. LockBit 3.0 took gold in the hacking olympics, followed by the plucky upstarts Clop and ALPHV/BlackCat. Apparently, 48% of organizations were feeling left out and decided to get in on the cyber attack action. Business services won the "most likely to get digitally mugged" award, with education and retail nipping at their heels. Hackers expanded their repertoire beyond boring old encryption to the much more exciting world of extortion. The US, UK and Canada took top honors in the "countries most likely to pay up" category. Bitcoins were the currency of choice for discerning hackers, because who doesn't love untraceable money?

Ransomware_Q4_2023. The report. [EN].pdf

Ransomware_Q4_2023. The report. [EN].pdf

Ransomware_Q4_2023. The report. [EN].pdf

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Webinar Recording: https://www.panagenda.com/webinars/why-teams-call-analytics-is-critical-to-your-entire-business Nothing is as frustrating and noticeable as being in an important call and being unable to see or hear the other person. Not surprising then, that issues with Teams calls are among the most common problems users call their helpdesk for. Having in depth insight into everything relevant going on at the user’s device, local network, ISP and Microsoft itself during the call is crucial for good Microsoft Teams Call quality support. To ensure a quick and adequate solution and to ensure your users get the most out of their Microsoft 365. But did you know that ‘bad calls’ are also an excellent indicator of other problems arising? Precisely because it is so noticeable!? Like the canary in the mine, bad calls can be early indicators of problems. Problems that might otherwise not have been noticed for a while but can have a big impact on productivity and satisfaction. Join this session by Christoph Adler to learn how true Microsoft Teams call quality analytics helped other organizations troubleshoot bad calls and identify and fix problems that impacted Teams calls or the use of Microsoft365 in general. See what it can do to keep your users happy and productive! In this session we will cover - Why CQD data alone is not enough to troubleshoot call problems - The importance of attributing call problems to the right call participant - What call quality analytics can do to help you quickly find, fix-, and prevent problems - Why having retrospective detailed insights matters - Real life examples of how others have used Microsoft Teams call quality monitoring to problem shoot problems with their ISP, network, device health and more.

Why Teams call analytics are critical to your entire business

Why Teams call analytics are critical to your entire business

Why Teams call analytics are critical to your entire business

AWS Community Day CPH - Three problems of Terraform

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The Good, the Bad and the Governed - Why is governance a dirty word? David O'Neill, Chief Operating Officer - APIContext Apidays New York 2024: The API Economy in the AI Era (April 30 & May 1, 2024) ------ Check out our conferences at https://www.apidays.global/ Do you want to sponsor or talk at one of our conferences? https://apidays.typeform.com/to/ILJeAaV8 Learn more on APIscene, the global media made by the community for the community: https://www.apiscene.io Explore the API ecosystem with the API Landscape: https://apilandscape.apiscene.io/

Apidays New York 2024 - The Good, the Bad and the Governed by David O'Neill, ...

Apidays New York 2024 - The Good, the Bad and the Governed by David O'Neill, ...

Apidays New York 2024 - The Good, the Bad and the Governed by David O'Neill, ...

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