TechTalk Cambridge. Feb 17th, 2011

When:
13:00 – 18:00 – 17 February 2011

Location:
Trinity Centre, Cambridge Science Park – Cambridge, UK
Find this location on Google Maps

The TechTalk series brings together ChemAxon users and application scientists to discuss how ChemAxon is applied in solving problems and improving processes in Life Science R&D.

As well as presentations there will be plenty of time for informal discussion with ChemAxon and users so that attendees can identify relevant technologies, understand how they can be used and the confidence to apply them.

We hope you can join us.

Presentations list:

Presentations details:

7 years of ChemAxon at Evotec – Choices & Possibilities – Ian Berry, Evotec (UK) Ltd

In this presentation, I will discuss some of the history of cheminformatics at Evotec, why we chose ChemAxon as our primary supplier of chemistry tools and why we are still happy with them! I will show some case studies to show how we are using ChemAxon tools:

  • Registration – we are using ChemAxon tools to validate structures and perform overlap searches to ensure we ensure exclusivity of our clients compounds;
  • Compound Sourcing – we have our own internal compound sourcing system connected to our ERP system using ChemAxon tools on the web, property calculators. To load supplier catalogues, we are heavily using Standardizer and Structure Checker to ensure that the structures are correct;
    • Project databases – we are using Instant JChem to provide hosted databases for all of our projects, allowing chemists and biologists to upload and share data across sites;
  • Excel – we are using JChem for Excel to facilitate the transfer of structural data internally, along with ideas capture and SAR analysis functions;
  • Workflows – we are using ChemAxon plugins for Knime to create workflows to process chemical data and provide calculators to the chemists desktop.

Virtual Libraries and Virtual Screening in Drug Discovery Processes using KNIME – Ivan Solt, ChemAxon

Based around ChemAxon’s discovery tools we will discuss key aspects of virtual high throughput screening methods including management and characterization of virtual libraries, alternative screening models, and post-screening work-up using fragmentation and clustering. The presentation will highlight practical user considerations, in-house and industrial case studies and how the above approaches can be deployed within industrial discovery processes. Also, the integration of ChemAxon’s discovery tools into the KNIME workflow management package will be presented and demonstrated on practical workflow examples.

Instant JChem as a tool for drug discovery – Tim Dudgeon, ChemAxon

Instant JChem is a cross-platform desktop tool that can be used to manage, query and report chemical and biological data. It is designed for use by chemists and biologists as a simple to use, but powerful tool that incorporates many of the underlying ChemAxon tools and technologies.

The recent 5.4 version adds many important features, especially improved visualisation features, making Instant JChem even more attractive as a tool with many uses within the drug discovery process. We will illustrate its use in creating and managing databases of chemical and biological information, and in analysing SAR data. We will also outline future enhancements that are planned in this area.

Cheminformatics partners – an emerging choice – Mihály Medzihradszky, ChemAxon

With the increasing adoption of ChemAxon’s platform technologies within top 10 pharma and the confirmation that there are established choices for those migrating from legacy platforms, ChemAxon is emerging in the field as a leader and first choice.

This presentation is to briefly overview what is available, focusing on the discovery platform, desktop applications to support this and the discovery functionality integrated within. Use cases showing how companies have implemented our tools to support their research projects will be shown