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.

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