Structural based drug discovery (SBDD) today is a mainstream drug discovery approach embraced by every large pharmaceutical and many biopharmaceutical companies;structural genomics and high-throughput structural biology is common practice by many academic and industrial researchers to exploit structure for functional interpretation and inhibitor design. However, it is the broad scientific community that is utilizing these structures for interpretation and experimental design, and it is that same community that provides new information about these molecules that can be interpreted in the 3D context. A real-time, interactive annotation and visualization tool for scientific collaboration will provide a more efficient solution for SBDD, and image-based biological research and training. The purpose of this SBIR application is to make available a fully supported version of the Collaborative Molecular Environment (C-ME) application and purpose-specific web applications that provide an efficient system for real-time collaborative research for structural and cell biology researchers in the pharmaceutical industry and a collaborative training system for instructors. This SBIR application leverages technologies originally developed by the laboratory of Dr. Peter Kuhn at The Scripps Research Institute (TSRI) and InterKnowlogy, LLC (IK) over the past two years. Phase I specific aims are 1) to extend C-ME to enable searching within entities and annotations to enhance data retrieval;2) to add an offline mode so that C-ME can be used without an internet connection and provide data synchronization when re-connected;and 3) to extend functionality to visualize molecular docking results to collaboratively compare top-ranked results and test the C-ME software functionality at the Kuhn laboratory at The Scripps Research Institute , deCODE biostructures (Bainbridge Island, WA), and the Rutgers Collaboratory for Structural Bioinformatics (RCSB) Protein Data Bank (Piscataway, NJ). KCI Life Sciences will make the C-ME annotation and collaboration software package openly available to researchers in academic and pharmaceutical laboratories.
A real-time, interactive annotation and visualization tool for scientific collaboration will provide a more efficient solution for structure-based drug discovery, and image-based biological research and training. Access to data organized onto a graphical 3-D or 2-D context allows geographically separate and scientifically distinct research laboratories to view, annotate and discuss results in real time. The purpose of this SBIR application is to make available a fully supported version of the Collaborative Molecular Environment (C-ME) application and purpose-specific web applications that provide an efficient system for collaborative research for structural and cell biology researchers in the pharmaceutical industry and a collaborative training system for instructors.
