Chemoinformatics

化学信息学核心的具体目标如下： A.I.为CMCR的Hit-to-Lead活动、库设计、Lead优化和确定潜在的辐射损害缓蚀剂贡献计算专业知识 A.2.提供药物毒性和新陈代谢的计算机辅助预测 A.3.确定靶向-缓释剂相互作用的途径和网络以关联分子功能 有助于设计安全有效的辐射损害缓释剂的生理过程。 来自计算生物学系(DCB)的计算化学和计算生物学资源将用于整合工作流和数据流，以实现CMCR项目目标的最佳有效性。如图1所示，这种集成将使快速迭代的虚拟筛选成为可能，以帮助项目参与者有效地确定合成和筛选工作的优先级。

The specific aims ofthe Chemoinformatics core are the following: A.I. Contribute computational expertise to the hit-to-lead activities, library design, lead optimization and identification of potential mitigators of radiation damage at the CMCR A.2. Provide computer-aided predictions of drug toxicity and metabolism A.3. Identify target-mitigator interaction pathways and networks to correlate molecular functions to physiological processes that will help in designing safe and efficient mitigators of radiation damage. The Computational Chemistry and Compu-tational Biology resources from the Department of Computational Biology (DCB) will be used to integrate workflow and dataflow for optimum effectiveness in achieving the goals ofthe CMCR projects. This integration, as indicated in Figure 1, will make possible a fast iterative virtual screening to help the project participants effectively prioritize synthesis and screening efforts.