Discovery Chemistry Project
The Discovery Chemistry Project was developed in response to the growing needs for synthesis and utilization of novel organic compounds by U.S. National Laboratories, U.S. industry, and other governmental and nongovernmental organizations. The effort encompasses several tasks, including high-throughput organic synthesis, a chemical information management system, and chemical banks of compounds. The results of this effort are highlighted in representative publications and patents.
High-Throughput Organic Synthesis
Recent advances in solution-phase high-throughput chemistry offer to improve substantially the productivity of conventional organic synthesis. However, as with any new synthetic methodology, high-throughput organic synthesis requires development of compatible chemical methods and standardization of workup procedures. In addition, kinetic characteristics of reactions must be adjusted to provide satisfactory yields under uniform conditions.
Our current effort in the area of high-throughput synthesis is undertaken in conjunction with the development of Chemical Banks of Compounds and is focused on the chemistry of fluoroorganic compounds.
Chemical Information Management System
Information management is another dimension of the Discovery Chemistry Project. We are particularly interested in development of Internet-accessible (searchable) databases and chemical molecular descriptors.
Another dimension of this effort is development of the Modular Chemical Descriptor Language (MCDL). MCDL files are designed for cross-platform transfer and manipulation of compound-specific chemical data. They consist of sets of unique information (fragments, connections) and nonunique information (coordinates, ID numbers, simple physical-chemical characteristics). The nonunique portion of the descriptor can be customized, thus providing end-user flexibility.
Chemical Banks of Compounds
More than 25 million individual organic compounds are reported in the literature. It is also estimated that an additional 5 to 10 million compounds have been synthesized but have never been reported. This massive stock of compounds could become a base for discovery of new drugs, advanced materials, and other useful products. Unfortunately, most of them were synthesized only once and were never made available externally. A set of chemical depository banks linked together via the Internet could be a long-term solution for this problem.