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
• 负责人: Xiang-Qun Xie
• 金额: $ 0.1万
• 依托单位: CARNEGIE-MELLON UNIVERSITY
• 依托单位国家: 美国
• 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: https://reporter.nih.gov/project-details/8364201
• 关键词: Binding; Biomedical Research; CNR2 gene; Chemicals; Fingerprint; Funding; G Protein-Coupled Receptor Genes; Goals; Grant; High Performance Computing; Libraries; Ligand Binding; Lipids; Membrane; Modeling; Molecular Conformation; Molecular Profiling; Molecular Structure; National Center for Research Resources; Preclinical Drug Evaluation; Principal Investigator; Process; Publications; Research; Research Infrastructure; Resources; Simulate; Source; Structure; System; United States National Institutes of Health; Water; Work; cheminformatics; combinatorial; cost; 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. 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