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

基本信息

  • 批准号:
    8171779
  • 负责人:
  • 金额:
    $ 0.14万
  • 依托单位:
  • 依托单位国家:
    美国
  • 项目类别:
  • 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

项目摘要

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
这个子项目是众多研究子项目之一

项目成果

期刊论文数量(0)
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会议论文数量(0)
专利数量(0)

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Xiang-Qun Xie其他文献

Xiang-Qun Xie的其他文献

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{{ truncateString('Xiang-Qun Xie', 18)}}的其他基金

SmartAD for Intelligent Alzheimer’s Disease(AD) Personalized Combination Therapy
SmartAD 智能阿尔茨海默病 (AD) 个性化联合治疗
  • 批准号:
    10701069
  • 财政年份:
    2022
  • 资助金额:
    $ 0.14万
  • 项目类别:
SmartAD for Intelligent Alzheimer’s Disease(AD) Personalized Combination Therapy
SmartAD 智能阿尔茨海默病 (AD) 个性化联合治疗
  • 批准号:
    10670481
  • 财政年份:
    2022
  • 资助金额:
    $ 0.14万
  • 项目类别:
Cannabinoid CB2 Receptor Structure and Allosteric Modulators
大麻素 CB2 受体结构和变构调节剂
  • 批准号:
    10297210
  • 财政年份:
    2021
  • 资助金额:
    $ 0.14万
  • 项目类别:
Cannabinoid CB2 Receptor Structure and Allosteric Modulators
大麻素 CB2 受体结构和变构调节剂
  • 批准号:
    10448397
  • 财政年份:
    2021
  • 资助金额:
    $ 0.14万
  • 项目类别:
Cannabinoid CB2 Receptor Structure and Allosteric Modulators
大麻素 CB2 受体结构和变构调节剂
  • 批准号:
    10612431
  • 财政年份:
    2021
  • 资助金额:
    $ 0.14万
  • 项目类别:
Screen and Design p18 Chemical Probes for Hematopoietic Stem Cell Self-Renewal
用于造血干细胞自我更新的 p18 化学探针的筛选和设计
  • 批准号:
    8174548
  • 财政年份:
    2011
  • 资助金额:
    $ 0.14万
  • 项目类别:
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:
    8364201
  • 财政年份:
    2011
  • 资助金额:
    $ 0.14万
  • 项目类别:
Screen and Design p18 Chemical Probes for Hematopoietic Stem Cell Self-Renewal
用于造血干细胞自我更新的 p18 化学探针的筛选和设计
  • 批准号:
    8284383
  • 财政年份:
    2011
  • 资助金额:
    $ 0.14万
  • 项目类别:
Structure/Function of the CB2 Receptor Binding and G-protein Recognition Pockets
CB2 受体结合和 G 蛋白识别袋的结构/功能
  • 批准号:
    8248180
  • 财政年份:
    2010
  • 资助金额:
    $ 0.14万
  • 项目类别:
Structure/Function of the CB2 Receptor Binding and G-protein Recognition Pockets
CB2 受体结合和 G 蛋白识别袋的结构/功能
  • 批准号:
    8445348
  • 财政年份:
    2010
  • 资助金额:
    $ 0.14万
  • 项目类别:
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