Suites of Tools
Among the informatics products offered by Tripos are SYBYL®, a molecular modeling platform that provides fundamental components for investigating molecular structure and properties, with a focus on producing and optimizing lead candidates. SYBYL enables basic and advanced modeling operations for researchers in the life sciences, according to Flanagan. More advanced utilities and workflows allow customers to perform much more complicated interactions with molecules. These include tools for protein structure prediction, new ligand design, virtual screening, and pharmacophore perception.
Tripos continues to develop suites of tools to meet the changing and complex needs of molecular modelers in biotechnology, pharmaceutical, and consumer goods companies. New products include Topomer Search and Topomer CoMFA®.
Tripos’ Topomer platform speeds processes that chemists use to accurately predict the chemical activity and properties of compounds in drug discovery, Flanagan reports. Scientists can create quantitative, predictive 3-D QSAR models in minutes with Topomer CoMFA, then use Topomer Search to identify new substituents and reactive groups that are predicted to improve biological activity. Millions of structures can reportedly be searched overnight on a single processor. Topomer CoMFA also considers the synthetic costs and therapeutic benefits during each lead discovery and optimization decision.
Benchware® Discovery 360 (D360) is an enterprise application that supports chemical synthesis and testing decisions, stores searches, retrieves research information, and shares experimental results with project team members. Recently, Benchmark D360 was installed at Wyeth Discovery Research, where the system helps scientists access, analyze, and share data from different repositories of biological and chemical information.
Tripos worked closely with Wyeth scientists to set up workflows to reduce the time spent analyzing and joining data collected from multiple sources. Rather than taking hours, the process now can be performed in minutes, Flanagan says.
Benchware D360 combines chemical and biological data with analytical and inventory data. Overall research efficiency increases because scientists can spend more time working in the laboratory and deciphering data. A similar platform was set up at Bristol-Myers Squibb. “We have a history of doing large collaborative projects with our pharmaceutical clients,” continues Flanagan.
Tripos is expected to release Pantheon™ for beta testing this month. This flexible software platform runs on desktop computers and addresses the computer-assisted drug design and informatics needs of medicinal chemists and molecular modelers. Pantheon includes a robust set of basic chemoinformatics and modeling components, such as 3-D visualization, a sketcher, and chemically aware spreadsheets. Results can be shared with others in an organization. Additional workflows can be added to gain more complex capabilities.
For instance, Muse™, a new workflow for de novo design, is being tested at AstraZeneca. The Tripos/AstraZeneca collaboration will incorporate a scoring system developed at AstraZeneca into future releases of the product. Muse allows researchers to build compounds from scratch, while considering multiple parameters for optimization such as biological potency, selectivity, and ADME properties.
In the future, Muse will find structures, scaffolds, and side chains that meet specific design objectives. The commercial release of Pantheon and Muse is tentatively scheduled for early next year.