Tripos Tribune

The TCE for KNIME 2.0 is available for a public, no-charge beta test until August 10, 2009.

KNIME is an open-source data exploration platform that enables users to visually create data flows, often referred to as pipelines. KNIME enables discovery scientists to rapidly orchestrate technologies from multiple vendors to process and analyze data-intensive workflows, and later investigate the results through interactive views on data and models.

Tripos’ Chemistry Extensions for KNIME provide KNIME users with tools to interpret
and process chemical structures and perform cheminformatics tasks such as 2D and
3D database searching.

New Capabilities include:

• 2D substructure and similarity searching
• 3D searching
• Ability to read UNITY databases
• Ability to build HQSAR models and perform predictions with HQSAR
• models

Download the TCE for KNIME beta today!* 
*registration required

Events  

Complimentary Summer Webinar Series   

Tripos has kicked off a new summer series of live webinars on topics relevant to drug and molecular discovery.  We invite you to register for upcoming events:

• Using Benchware Discovery 360 to Access the Web of Pharmaceutical Research Data and Enhance Science and Productivity
  
  In this webinar we will demonstrate how Benchware Discovery 360 (D360) allows scientists to quickly and easily obtain the data they need, understand that data through integrated scientific analysis tools, and share findings with their project teams. D360 supports all scientific informatics tasks from easily creating project SAR tables, to understanding what compounds are in stock and what reagents are available and comparing projects and finding specific assays.
  
• Multi-Parameter Structure Based Drug Design
  
  A multi-criteria structure based scoring function for use in de novo design will be described and an example demonstrating its utility for drug discovery will be given. We use a popular docking tool, Surflex-Dock, to pose and score invented structures inside the active site. Using Surflex-Dock’s ability to guide the docking process with single or multiple placed fragments, Muse can be applied in fragment based drug discovery by inventing scaffolds interconnecting the placed fragments. In addition, a number of simple molecular properties (e.g. LogP, Lipinski properties, etc.) are used as score components to focus the design on medicinally relevant chemistries. This demonstrates the power of Muse to be used with both structure- and ligand-based scoring to generate ideas that meet multiple design criteria.


• Homology Modeling: Using Protein Information to Design New Targets
  
  Knowledge of protein structure plays an important role in the drug discovery process. The discipline of structure-based drug design uses the protein structure to guide drug development. Despite the progress in protein crystallization the gap between the number of known sequences and experimentally determined structures remains significant. So efficient and precise methods to speed up the development of protein models can increase the number of successful drug design projects in industry. Homology Modeling is used to build three-dimensional models for an unknown protein target based upon single or multiple templates with known structure.


• R-Group Virtual Screening: A New CADD Capability for Lead Optimization
  
  Dr. Cramer will discuss the strategic use and value of utilizing R-Group Virtual Screening to jump start or rescue start lead optimization projects. The webinar will illustrate how Tripos' R-Group Virtual Screening workflow provides unprecedented capability to discover novel, yet shape similar, R-groups promising to confer superior potency within large structure collections, enabling scientists to find novel R-groups predicted to have high potency, optimize multiple parameters, and get hundreds of new, highly promising R-group ideas. The presentation will include a software demonstration illustrating the ease with which this workflow can be implemented in medicinal chemistry or CADD groups.

Explore the Online Event Archive and listen to recordings of webcasts you missed, including the inaugural event in the Summer Webinar Series:

Surflex-Dock: A Unique, Effective, and Customizable Docking Solution
Presenter: Ajay N. Jain, Ph.D., Professor, Cancer Research Institute & Department of Lab Medicine, University of California San Francisco

Tripos Science Summit- Analyze, Optimize, Socialize
September 28-29· Tripos Munich Office
September 30 and October 1· Union League of Philadelphia 

Mark your calendar and make plans to attend the European Tripos Science Summit!  Offered at no cost to delegates, you'll interact with your peers in the Tripos User Community, share innovative research strategies and discuss the complexities of today’s drug discovery environment at the Tripos Science Summit.  The European meeting will feature a visit to Oktoberfest so sign up now to reserve your seat!  

Meet Dr. Bernd Wendt 
Senior Scientist

Dr. Bernd Wendt serves as Head of Computational Chemistry at Elara Pharmaceuticals GmbH, Heidelberg, Germany. He is also working as Senior Scientist for Tripos. He has more than 10 years of experience in the life science industry, specializing in molecular design and data mining techniques. Prior to working for Elara he was working for Tripos’ Chemistry Research Centre in the UK, where he has been senior scientist, project and strategic alliance manager. He was involved in many collaborative research projects, working with biotech and Pharma companies in lead discovery and optimization projects. Bernd earned his Diploma and Ph.D.  in Chemistry/Biochemistry at the Philipps University Marburg.

Bernd is married and has 3 sons with whom he enjoys racing in biking and hiking activities.

Scientific Publications  

New articles written by Tripos authors or featuring Tripos technologies have just been published in peer-reviewed journals: