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:8364201
- 负责人:
- 金额:$ 0.1万
- 依托单位:
- 依托单位国家:美国
- 项目类别:
- 财政年份:2011
- 资助国家:美国
- 起止时间:2011-09-15 至 2013-07-31
- 项目状态:已结题
- 来源:
- 关键词:BindingBiomedical ResearchCNR2 geneChemicalsFingerprintFundingG Protein-Coupled Receptor GenesGoalsGrantHigh Performance ComputingLibrariesLigand BindingLipidsMembraneModelingMolecular ConformationMolecular ProfilingMolecular StructureNational Center for Research ResourcesPreclinical Drug EvaluationPrincipal InvestigatorProcessPublicationsResearchResearch InfrastructureResourcesSimulateSourceStructureSystemUnited States National Institutes of HealthWaterWorkcheminformaticscombinatorialcostdata miningdesignmembrane modelmolecular dynamicssmall moleculesmall molecule librariesvirtual
项目摘要
This subproject is one of many research subprojects utilizing the resources
provided by a Center grant funded by NIH/NCRR. Primary support for the subproject
and the subproject's principal investigator may have been provided by other sources,
including other NIH sources. The Total Cost listed for the subproject likely
represents the estimated amount of Center infrastructure utilized by the subproject,
not direct funding provided by the NCRR grant to the subproject or subproject staff.
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
这个子项目是利用这些资源的众多研究子项目之一
项目成果
期刊论文数量(0)
专著数量(0)
科研奖励数量(0)
会议论文数量(0)
专利数量(0)
数据更新时间:{{ journalArticles.updateTime }}
{{
item.title }}
{{ item.translation_title }}
- DOI:
{{ item.doi }} - 发表时间:
{{ item.publish_year }} - 期刊:
- 影响因子:{{ item.factor }}
- 作者:
{{ item.authors }} - 通讯作者:
{{ item.author }}
数据更新时间:{{ journalArticles.updateTime }}
{{ item.title }}
- 作者:
{{ item.author }}
数据更新时间:{{ monograph.updateTime }}
{{ item.title }}
- 作者:
{{ item.author }}
数据更新时间:{{ sciAawards.updateTime }}
{{ item.title }}
- 作者:
{{ item.author }}
数据更新时间:{{ conferencePapers.updateTime }}
{{ item.title }}
- 作者:
{{ item.author }}
数据更新时间:{{ patent.updateTime }}
Xiang-Qun Xie其他文献
Xiang-Qun Xie的其他文献
{{
item.title }}
{{ item.translation_title }}
- DOI:
{{ item.doi }} - 发表时间:
{{ item.publish_year }} - 期刊:
- 影响因子:{{ item.factor }}
- 作者:
{{ item.authors }} - 通讯作者:
{{ item.author }}
{{ 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:
$ 0.1万 - 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:
$ 0.1万 - 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:
$ 0.1万 - 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:
$ 0.1万 - 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:
$ 0.1万 - 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:
$ 0.1万 - 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:
$ 0.1万 - 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:
8171779 - 财政年份:2010
- 资助金额:
$ 0.1万 - 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:
$ 0.1万 - 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:
$ 0.1万 - 项目类别:
相似海外基金
Systems Lipidomics tools and resources for biomedical research; LIPID MAPS.
用于生物医学研究的系统脂质组学工具和资源;
- 批准号:
MR/Y000064/1 - 财政年份:2024
- 资助金额:
$ 0.1万 - 项目类别:
Research Grant
The Common Fund Knowledge Center (CFKC): providing scientifically valid knowledge from the Common Fund Data Ecosystem to a diverse biomedical research community.
共同基金知识中心(CFKC):从共同基金数据生态系统向多元化的生物医学研究社区提供科学有效的知识。
- 批准号:
10851461 - 财政年份:2023
- 资助金额:
$ 0.1万 - 项目类别:
1st year MSc (Interdisciplinary Biomedical Research). The student will be assigned to a PhD project prior to the 2nd year of study.
第一年理学硕士(跨学科生物医学研究)。
- 批准号:
2881457 - 财政年份:2023
- 资助金额:
$ 0.1万 - 项目类别:
Studentship
1st year MSc (Interdisciplinary Biomedical Research). The student will be assigned to a PhD project prior to the 2nd year of study.
第一年理学硕士(跨学科生物医学研究)。
- 批准号:
2881508 - 财政年份:2023
- 资助金额:
$ 0.1万 - 项目类别:
Studentship
1st year MSc (Interdisciplinary Biomedical Research). The student will be assigned to a PhD project prior to the 2nd year of study.
第一年理学硕士(跨学科生物医学研究)。
- 批准号:
2883713 - 财政年份:2023
- 资助金额:
$ 0.1万 - 项目类别:
Studentship
Training Biomedical Research Teams for Rigor and Reproducibility in Data Science
培训生物医学研究团队以确保数据科学的严谨性和可重复性
- 批准号:
10723223 - 财政年份:2023
- 资助金额:
$ 0.1万 - 项目类别:
1st year MSc (Interdisciplinary Biomedical Research). The student will be assigned to a PhD project prior to the 2nd year of study.
第一年理学硕士(跨学科生物医学研究)。
- 批准号:
2881331 - 财政年份:2023
- 资助金额:
$ 0.1万 - 项目类别:
Studentship
1st year MSc (Interdisciplinary Biomedical Research). The student will be assigned to a PhD project prior to the 2nd year of study.
第一年理学硕士(跨学科生物医学研究)。
- 批准号:
2881518 - 财政年份:2023
- 资助金额:
$ 0.1万 - 项目类别:
Studentship
Combining Separation, Digestion, and Ionization on a Mass Spectrometry Cartridge to Enable Biomedical Research on Proteoforms
在质谱柱上结合分离、消化和电离,以实现蛋白质形式的生物医学研究
- 批准号:
10637225 - 财政年份:2023
- 资助金额:
$ 0.1万 - 项目类别: