The New Tripos International Releases Topomer Search, an Extremely Fast Ligand-Based Virtual Screening Tool for Computational Chemists
ST. LOUIS, Mo.–(BUSINESS WIRE)–Tripos International, a privately-held, leading provider of drug discovery informatics products and services, today announced the release of Tripos Topomer Search, providing computer-aided drug design experts with a new tool in their search for new drugs. Topomer Search uses topomeric fields in addition to pharmacophoric properties to compare molecules in searching millions of existing and virtual compounds available today.
Tripos Chief Scientific Officer, Richard Cramer III, Ph.D., announced the release saying, “Topomer Search is effective, fast and easy to use. It can screen millions of structures overnight, and fits the everyday workflow of the computational chemist. Tripos has been driving the development of topomer technologies for more than a decade in proprietary projects, and is now making this groundbreaking technology commercially available.”
Dr. Cramer says, “A topomer is a conformation of a fragment. When selecting ligand fragment shapes for comparison, consistent simplicity is as effective as physicochemical rigor. Successful discovery projects have used the topomer approach to help generate clinical candidates. The key question for any method is whether it consistently yields useful results, and Topomer Search does.”
According to Brian Masek, Ph.D., Tripos Senior Scientist and Product Manager, “Topomer Search is independent of molecular conformation of the compounds it searches, because it uses invariant 3D representations of fragments, which are subsequently merged to yield the hit molecule. The performance allows ultra high throughput screening of datasets of 107 molecules without user interaction. Many query structures can be used in a single search without impact on performance.”
Topomer Search is effective for virtual screening, lead hopping and scaffold hopping. It has been proven effective for R-Group and scaffold searching, and is fast enough that a user can screen large collections without subsetting and help avoid the risk of missing leads.
Dr. Cramer adds, “Topomer Search is very easy to use, since it does not require laborious protein preparation, feature selection, or model building like other methods. In short, it is automated, robust and reliable, since no pre-processing or user biased input is necessary.”
Tripos plans to release companion product Topomer CoMFA later this year. Topomer CoMFA is a unique 3D QSAR tool that enables expert and non-expert users to create models in minutes, not days. Topomer CoMFA is seamlessly integrated with virtual screening for lead hopping, identification of novel scaffolds, and for optimization of R-groups (lead optimization). Tripos has recently received notice of US patent allowances on the technologies underlying Topomer Search and Topomer CoMFA.
For more information about the Tripos Topomer Search, click on http://www.tripos.com/TopSearch, or contact the New Tripos in the USA, at 800-323-2960, or a regional Tripos sales and support office.
About the New Tripos International
Tripos International helps pharmaceutical companies and research facilities around the world successfully accelerate the identification and optimization of new compounds that have the potential to become drug products. Headquartered in St. Louis, Missouri, the New Tripos International serves more than 1,000 customers spanning over 46 countries.
Purchased by Vector Capital from Tripos, Inc. in March 2007, the newly private company focuses on innovation within its current technology portfolio, specifically enhancing the core functionality and user experience of its computational informatics product suite SYBYL®. Additionally, the company supports the large pharmaceutical companies that have adopted Tripos’ Benchware enterprise-class products, through professional services, customer and technical support.
