EXPERIMENTAL DESIGN SOFTWARE FOR COMBINATORIAL CHEMISTRY

我们提出了一个创新的实施方案，实验设计（DoE）的常规使用过程中涉及的化学反应的发展与组合库的合成。初步评估表明，能源部的方法是显着更有效地确定最佳反应条件的建设库，也就是说，试剂，催化剂，溶剂和实验设置的组合，得到最佳产率的产品与最小的副产品。我们建议构建一个原型软件包，集成能源部和化学开发的化学家使用作为一种常规技术。我们预计，化学家将获得三个主要好处，从使用拟议的软件包。第一，它将提供一种比目前的实践更方便和成本更低的方式来进行组合文库化学开发。第二，它将通过在更短的时间内提供组合库来加速药物发现。第三，汇集的数据将提供一个信息数据库，可用于开发和合成未来的组合库。建议的商业应用：化学开发是组合库合成的瓶颈。建议的软件包允许化学家容易地使用高效的实验设计来加速化学开发。该软件包有望加快和降低组合库的成本。

We propose an innovative implementation of Design of Experiments (DoE) for routine use during chemical reaction development involved with the synthesis of combinatorial libraries. Preliminary evaluation suggests that the DoE approach is significantly more efficient at identifying optimum reaction conditions for construction of the library-that is, the combination of reagents, catalysts, solvents, and experimental settings that give optimum yield of product with minimal byproduct. We propose to construct a prototype software package that integrates DoE and chemical development for chemists to use as a routine technique. We anticipate that chemists will receive three principal benefits from using the proposed software package. One, it will provide a more expedient and less costly way to perform combinatorial library chemical development than current practice. Two, it will accelerate drug discovery by delivering combinatorial libraries in a shorter period of time. And three, the pooled data generated will provide a database of information, which may be used for the development and synthesis of future combinatorial libraries. PROPOSED COMMERCIAL APPLICATIONS: Chemical development is the bottleneck in the synthesis of combinatorial libraries. The proposed software package allows chemists to readily use highly efficient Design of Experiments to accelerate chemical development. The software package promises to expedite and lower the cost of combinatorial libraries.