Core C: Computational Chemical Biology

总结 计算化学生物学（CCB）核心将提供全面的计算支持，包括 化学虚拟筛选，物性预测，目标验证，命中识别，先导 优化、药效团鉴定以及药代动力学和动力学建模。此外，建行 核心将提供信息管理基础设施，支持创建和管理科学 化学品的数据分析工作流程、项目报告和数据库管理，包括其结构 和生物特性。这些活动将与项目以及核心B和D充分结合。为 实例分析了高通量筛选数据和化学构效关系数据 由核心B生成的数据将在CCB核心处被存储、索引、计算分析和可视化。

SUMMARY Computational Chemical Biology (CCB) Core will provide comprehensive computational support, including chemical virtual screening, physical property prediction, target validation, hits identification, lead optimization, pharmacophore identification, and pharmacokinetic and dynamic modeling. In addition, the CCB core will provide information management infrastructure supporting the creation and management of scientific data analysis workflows, project reporting, and database management for chemicals including their structures and biological properties. These activities will be fully integrated with projects and with Cores B and D. For example, the analysis of high-throughput screening data and chemical structure-activity relationship data generated by Core B will be stored, indexed, computationally analyzed, and visualized at the CCB Core.