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.

Technology Business News & Politics

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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We introduce the all new JChem Web Services platform that allows universal access to ChemAxon’s drug discovery platforms and offers true flexibility with its brand new RESTful API. A fresh take on the existing toolkits allows users to create and integrate applications with high productivity from any programming language, including C/C++, Python and Javascript for any platform including PC, Mac, Android and iOS. We demonstrate the capabilities through examples, including the all new ChemAxon Plexus web application.

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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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Webinar Recording: https://www.panagenda.com/webinars/alles-neu-macht-der-mai-wir-durchleuchten-den-verbesserten-notes-eigenschaftendialog/ Haben Sie sich schon einmal über den zu kleinen Eigenschaftendialog in Notes geärgert? Mussten Sie einen Agenten oder eine Aktion erstellen, um schnell mal ein Feld zu ändern? Haben Sie jedes mal endlos nach dem zu vergleichenden Feld gesucht, nachdem Sie ein neues Dokument ausgewählt haben? Wollten Sie das verdammte Ding einfach nur größer machen? Zum Glück gibt es dafür eine Lösung – und sie ist wahrscheinlich bereits installiert! Mit dem kostenlosen panagenda Document Properties (Pro) erhalten Sie den Eigenschaftendialog, den Sie schon immer haben wollten. Größer, anpassbar, und im Volltext durchsuchbar. Sehen Sie mehrere Dokumente gleichzeitig oder vergleichen Sie mit einem Diff-Viewer. Ändern Sie beliebige Felder und haben Sie endlich eine einfache Möglichkeit, Profildokumente für alle Benutzer zu verwalten. Entdecken Sie mit HCL Ambassador Marc Thomas, wie Document Properties Ihre Arbeit vereinfachen und Sie bei der täglichen Verwendung von Domino-Anwendungen unterstützen kann – im Client oder im Designer. Sie werden es nicht bereuen! Für Sie in diesem Webinar - Was Document Properties ist, welche Editionen es gibt und wo es in Notes und Domino Designer zu finden ist - Wie Sie nach einem beliebigen Feld suchen und es bearbeiten, Dokumente vergleichen oder alle Daten per CSV exportieren können - Suchen, Bearbeiten und auch Löschen von Profildokumenten - Welche Konfigurationseinstellungen verfügbar sind, um Funktionen anzupassen - Wie Ihre Endbenutzer davon profitieren - Sehen Sie alles in einer Live-Demo

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