Carolina Exploratory Center for Cheminformatics Research

产品说明：位于查佩尔山的北卡罗来纳州大学提议建立卡罗莱纳化学信息学探索中心（CECCR，或中心），以促进计算化学，化学生物学，数据挖掘，计算机科学和统计学研究人员之间的多学科，多机构合作，以解决NIH分子图书馆倡议（MLI）背景下化学信息学中的关键问题http：//nihroadmap.nih.gov/molecularlibraries/index.asp).这项多研究人员的工作将由分子建模实验室和北卡罗来纳大学教堂山分校的化学信息学研究资源协调，由亚历山大·特罗普沙教授领导。在规划阶段，我们将为CECCR开发技术战略和管理基础设施，整合化学信息学资源的最重要组成部分。这些组成部分包括计算分子描述符的程序，生物相关的多样性和相似性指标，数据分析工具和化学库设计和虚拟筛选的专门方法，以及经过严格验证的生物和ADMETox属性预测。除了这些组成部分，CECCR将建立和维护一个集成的公开可用的化学信息学平台（ChemBench），以支持化学合成中心的实验化学家和分子库筛选中心网络（MLSCN）的定量生物学家。作为PubChem（http：//pubchem.ncbi.nlm.nih.gov/）的数据分析扩展，将使研究人员能够挖掘现有的化学和生物学数据，以合理设计新的化合物或化合物库，并在相应的筛选实验中显着提高命中率。为了开始实施化学信息学研究中当前和发展中的最佳实践，并将其转化为先进的计算工具，CECCR的规划阶段将侧重于以下具体目标： 1.为参与实验室建立高效的协作环境 2.研究化学信息学关键问题的多学科方法; 3.建立一个基于Web的化学信息学实验室（ChemBench）

DESCRIPTION: The University of North Carolina at Chapel Hill proposes to establish the Carolina Exploratory Center for Cheminformatics Research (CECCR, or Center) to promote multidisciplinary, multi-institutional collaboration among researchers in computational chemistry, chemical biology, datamining, computer science, and statistics to address critical issues in Cheminformatics in the context of Molecular Libraries Initiative (MLI) at NIH http://nihroadmap.nih.gov/molecularlibraries/index.asp). This multi-investigator effort will be coordinated by the Laboratory of Molecular Modeling and the Cheminformatics Research Resource at UNC-Chapel Hill, led by Professor Alexander Tropsha. In the course of the planning stage, we shall develop technical strategies and administrative infrastructure for CECCR integrating most essential components of Cheminformatics resources. These components include the procedures to calculate molecular descriptors, biologically relevant diversity and similarity metrics, data analytical tools and specialized methodologies for chemical library design and virtual screening, and rigorously validated biological and ADMETox property predictors. Incorporating these components, the CECCR will establish and maintain an integrated publicly available Cheminformatics Workbench (ChemBench) to support experimental chemists in the Chemical Synthesis Centers and quantitative biologists in the Molecular Libraries Screening Centers Network (MLSCN). The Workbench which is intended as an data analytical extension to the PubChem (http://pubchem.ncbi.nlm.nih.gov/) will enable researchers to mine available chemical and biological data to rationally design new compounds or compound libraries with significantly enhanced hit rates in the corresponding screening experiments. To begin the implementation of current and developing best practices in Cheminformatics research and translate them into advanced computational tools, the planning stage for the CECCR will focus on the following Specific Aims: 1. Establish Productive Collaborating Environment for Participating Laboratories; 2. Investigate Multidisciplinary Approaches to Key Cheminformatics Issues; 3. Build a Prototypic Web Based Cheminformatics Workbench (ChemBench)