Brogle Kevin C, Lin Cindy, Blake Paul R
Purdue Pharma, L.P., Department of Computational, Combinatorial and Medicinal Chemistry, 6 Cedar Brook Drive, Cranbury, NJ 08512, USA.
Comb Chem High Throughput Screen. 2006 Feb;9(2):131-45. doi: 10.2174/138620706775541828.
There are many decisions and risks associated with the design and development of new pharmaceutical agents. To help improve decision-making, and reduce the associated risks--prior to synthesis, we have developed interactive web-browser tools for: (i) tracking, searching, clustering and categorizing (by reactive moieties) chemical reactants, (ii) interactively assessing risks, either synthetic--based on prior experience, absorption following oral administration--based on rules of 5, or diversity, and (iii) a complete architecture for enumerating, analyzing, submitting and plating large combinatorial or small biased libraries. We believe the implementation of this highly interactive system has given our scientists a competitive advantage by maintaining their focus on the lowest risk, highest quality molecules throughout the research process.
新药物制剂的设计与开发涉及诸多决策和风险。为了在合成前帮助改进决策并降低相关风险，我们开发了交互式网络浏览器工具，用于：(i) 跟踪、搜索、聚类和（按反应基团）分类化学反应物；(ii) 基于以往经验交互式评估合成风险、基于五规则评估口服给药后的吸收风险或多样性风险；(iii) 构建一个完整的体系结构，用于枚举、分析、提交和铺板大型组合文库或小型偏向文库。我们相信，这种高度交互式系统的实施使我们的科学家在整个研究过程中始终专注于风险最低、质量最高的分子，从而获得了竞争优势。
