CHEMINFORMATICS DATA-MINING FOR MOLECULAR FINGERPRINT CALCULATION

用于分子指纹计算的化学信息学数据挖掘

• 批准号: 8171779
• 负责人: Xiang-Qun Xie
• 金额: $ 0.14万
• 依托单位: CARNEGIE-MELLON UNIVERSITY
• 依托单位国家: 美国
• 财政年份: 2010
• 资助国家: 美国
• 起止时间: 2010-08-01 至 2013-07-31
• 项目状态: 已结题
• 来源: https://reporter.nih.gov/project-details/8171779
• 关键词: Binding; CNR2 gene; Chemicals; Computer Retrieval of Information on Scientific Projects Database; Fingerprint; Funding; G Protein-Coupled Receptor Genes; Goals; Grant; Institution; Libraries; Ligand Binding; Lipids; Membrane; Modeling; Molecular Conformation; Molecular Profiling; Molecular Structure; Preclinical Drug Evaluation; Process; Publications; Research; Research Personnel; Resources; Simulate; Smiling; Source; Structure; System; United States National Institutes of Health; Water; Work; cheminformatics; combinatorial; data mining; design; membrane model; molecular dynamics; small molecule; small molecule libraries; virtual

This subproject is one of many research subprojects utilizing the resources provided by a Center grant funded by NIH/NCRR. The subproject and investigator (PI) may have received primary funding from another NIH source, and thus could be represented in other CRISP entries. The institution listed is for the Center, which is not necessarily the institution for the investigator. Project 1. We are in process of building a 1 billion of small molecule chemical (or 1B) library to facilitate the cheminformatics studies and chemical library design in aid of virtual drug screening or combinatorial chemical library design. As a part of goals, we will need to access the cluster at PSC to allow us to convert the chemical library SMILE format to 2D molecular fingerprints format, and then we can implement the 2D fingerprints into the 1B library in which we have already developed the molecular structure search engine and platform. Project2. We will continue the MD simulations to refine the predicted 3D GPCR CB2 receptor structure models (preliminary work completed with two publications). Further molecular dynamics (MD) calculations of the 3D CB2 receptor structure in membrane model (in a lipid/water simulated bilayer membrane system). Such a large biosystem requires high power computing facility that is available @PSC. In addition, we will explore the active ligand binding conformations and further evaluate the binding energy using QM approaches, including GAUSSIAN for ab initio computations

该子项目是利用该技术的众多研究子项目之一 资源由 NIH/NCRR 资助的中心拨款提供。子项目和 研究者 (PI) 可能已从 NIH 的另一个来源获得主要资金， 因此可以在其他 CRISP 条目中表示。列出的机构是 对于中心来说，它不一定是研究者的机构。 项目1.我们正在建设一个10亿个小分子化学（或1B）库，以促进化学信息学研究和化学库设计，以帮助虚拟药物筛选或组合化学库设计。作为目标的一部分，我们需要访问 PSC 的集群，以便将化学库 SMILE 格式转换为 2D 分子指纹格式，然后我们可以将 2D 指纹实现到我们已经开发了分子结构搜索引擎和平台的 1B 库中。项目2。我们将继续进行 MD 模拟，以完善预测的 3D GPCR CB2 受体结构模型（已完成两篇出版物的初步工作）。膜模型（在脂质/水模拟双层膜系统中）中 3D CB2 受体结构的进一步分子动力学 (MD) 计算。如此庞大的生物系统需要 @PSC 提供的高功率计算设施。此外，我们将探索活性配体结合构象，并使用 QM 方法进一步评估结合能，包括用于从头计算的 GAUSSIAN