The University of North Carolina at Chapel Hill proposes to establish the Carolina Exploratory Center for Cheminformatics Research 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. 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, but not limited to:

• the procedures to calculate molecular descriptors
• biologically relevant diversity and similarity metrics
• data analytical tools
• specialized methodologies for chemical library design and virtual screening
• rigorously validated biological and ADMETox property predictors

Incorporating these components, the CECCR will establish and maintain an integrated publicly available Carolina Cheminformatics Workbench (C-ChemBench) to support experimental chemists in the Chemical Methodology and Library Development (CMLD) Centers and quantitative biologists in the Molecular Libraries Screening Centers Network (MLSCN). The Workbench which is intended as a data analytical extension to the PubChem 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 (C-ChemBench)