FRAMINGHAM (10/22/2003) - With astonishing brevity, Peter Knox offered an object lesson in how scientific software is supposed to work and how vendors in life sciences can support discovery science. Knox is research and development director at England's Metris Therapeutics Ltd., which specializes in nonfatal gynecological disorders such as dysmenorrhea.
As Knox told a seminar at the 2003 Drug Discovery Technology (DDT) conference, his company signed a deal with Tripos in September 2002. "By January or February, we had very, very big success," Knox said, adding that discussions with the U.S. Food and Drug Administration have begun. "We are now deciding which of those to take into the clinic."
His presentation made it clear that the Tripos screening chemicals were as important as the company's software. Said Knox: "The first set of compounds arrived on a Wednesday afternoon, and we started screening on Thursday morning. They have outstanding combi-chem facilities and the ability to make new compounds in days." That helped scientists at Metris plan animal testing, among other activities.
The project included SARNavigator, a suite of three tools for high-throughput data analysis. The new suite, formally released at DDT, lets users automatically view molecular structures as core +R-group representations to examine biological substitution and effect. For chemical series management, scientists can create, delete, and perform Boolean operations, interactively create chemical series on selected spreadsheet rows or graphed points, and automatically create the series using chemical searching.
Tripos used its access to large pharmaceutical company chemists to study their workflow.
Ranesh Durvasula, Tripos' director of field science, made it clear in another presentation at DDT that the data glut is on its radar screen. "We created SARNavigator for triaging high-throughput data. We're all able to generate too many data points. There's a management problem and there's a mining problem."
Trevor Heritage, senior vice president of Discovery Informatics, acknowledges that in pure IT terms the problem is one of integration or knowledge management. But scientifically, the question is more profound. "It's not accessing the data," Heritage says. "It's accessing the context of the data." For biologists and chemists using SARNavigator, that means being able to annotate their decisions about why to test a particular series of chemicals or not to test them.
The intuitive hunches, the legendary instincts of senior chemists some call them drug hunters have proved almost impossible to render in computer code. "The organization never captures that information," Heritage says. "SARNavigator lets the chemist input that information."
At DDT, Tripos also released ChemCoreRIO, ChemCoreREG and the Tripos Electronic Notebook. The first is a registration, inventory and ordering system for chemical and biological data. This module helps companies order and track reagents and also manage samples as they move through the discovery workflow. ChemCoreREG is an entry-level registration system that can track single reagents or entire collections. It can assign reagent identification numbers, calculate properties (e.g., molecular weights), handle multiple batches, and perform queries and searching functions.
The lab notebook is an attempt to help large organizations capture the insights of their scientists. Regulatory and intellectual property concerns, Heritage and Durvasula said, are driving drug companies to insist that scientists put more of their work in electronic notebooks. The Tripos offering can register compounds and order reagents needed for particular experiments.
Vendor: Tripos Inc.
Product Name: SARNavigator
For more information: www.tripos.com