Core C: Computational Chemical Biology

核心 C：计算化学生物学

• 批准号: 8812375
• 负责人: THOMAS EDWARD PRISINZANO
• 金额: $ 22.27万
• 依托单位: UNIVERSITY OF KANSAS LAWRENCE
• 依托单位国家: 美国
• 财政年份: 2016
• 资助国家: 美国
• 起止时间: 2016-05-15 至 2021-04-30
• 项目状态: 已结题
• 来源: https://reporter.nih.gov/project-details/8812375
• 关键词: Address; Binding; Biochemical; Biological; Biological Assay; Biology; Cell Membrane Permeability; Centers of Research Excellence; Characteristics; Chemical Structure; Chemicals; Communicable Diseases; Communities; Complement; Computational Technique; Computer Simulation; Data; Data Analyses; Data Base Management; Databases; Docking; Drug Kinetics; Excretory function; Goals; In Vitro; Indium; Information Management; Kansas; Lead; Ligand Binding; Ligands; Metabolism; Methods; Modeling; Molecular Conformation; Pharmaceutical Chemistry; Positioning Attribute; Property; Protein Family; Proteins; Reporting; Research; Research Infrastructure; Research Personnel; Research Support; Role; Scientist; Services; Solubility; Sorting - Cell Movement; Structure; Structure-Activity Relationship; Toxic effect; Validation; Work; absorption; analog; assay development; base; biological research; cheminformatics; computer infrastructure; data structure; design; high throughput screening; indexing; interest; outreach; pharmacophore; physical property; programs; screening; virtual

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.

概括 计算化学生物学（CCB）核心将提供全面的计算支持，包括 化学虚拟筛查，物理财产预测，目标验证，命中识别，铅 优化，药效团鉴定以及药代动力学和动态建模。此外，CCB 核心将提供信息管理基础架构，以支持科学的创建和管理 数据分析工作流程，项目报告和数据库管理，包括其结构 和生物学特性。这些活动将与项目以及核心B和D充分整合。 例如，高通量筛选数据和化学结构活性关系数据的分析 由Core B生成的将在CCB核心上存储，索引，计算分析和可视化。