Topomer selection by chemists from All structures

Award Information
Agency: Department of Health and Human Services
Branch: N/A
Contract: 2R44GM068359-02
Agency Tracking Number: GM068359
Amount: $847,095.00
Phase: Phase II
Program: SBIR
Awards Year: 2005
Solicitation Year: 2005
Solicitation Topic Code: N/A
Solicitation Number: PHS2005-2
Small Business Information
Tripos, Inc., 1699 S Hanley Rd, Saint Louis, MO, 63144
HUBZone Owned: N
Woman Owned: N
Socially and Economically Disadvantaged: N
Principal Investigator
 (505) 995-4425
Business Contact
Phone: (314) 647-1099
Research Institution
DESCRIPTION (provided by applicant): The overall objective is a general methodology for using knowledge of one or more active ligands to select from among the vast realm of all synthetically accessible structures the most promising compounds for some particular therapeutic objective, to be used by medicinal chemists directly. A novel topomeric descriptor has been providing very rapid and effective shape similarity searching of combinatorial "virtual libraries". However that technology would not succeed in "discovering" structures whose syntheses involve many steps, including most drugs on the market. Therefore, during Phase I, technologies were developed for representing and topomerically searching products of multistep synthesis, by repeatedly applying reactions to reagents and generating topomers for each of the resulting synthons. Validation experiments suggest that roughly 10E20 "drug-like" structures will now be searchable overnight, including about half of those appearing in the medicinal chemistry literature. As the critical question then becomes "is the proposed synthesis practical", individual synthetic chemists become the key decision makers. Therefore Phase II activities emphasize adding value for such users of the system. Its numerous projects have two general objectives, building a satisfactory user interface including dynamic reaction data management, and broadening the new techniques for representing synthesis outcomes in topomerically searchable forms, thereby covering more chemistry better.

* information listed above is at the time of submission.

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