CORE-- INFORMATICS FACILITY

Mount Sinai School Of Medicine Of Nyu, New York NY

Investigators

Linked publications & trials

Abstract

DESCRIPTION (provided by applicant): We propose to establish a specialized Informatics Core for the PPG, with the aim of providing the entire project with sustained support in the following areas: 1. Compound Identification and Tracking of each compound in the Library used for screening (e.g., see Project #1, Zhou), as well as all new compounds synthesized in the Organic Synthesis Core; 2. Storage of Results from biochemical assays and NMR screening in a manner that enables query, analysis and evaluation in conjunction with information about the chemical structure of the compounds (SAR), and with results from molecular simulations and modeling (See Project #2, Weinstein); 3. Knowledge Discovery by providing access to, and support for the use of state of the art statistical and data mining solutions and will design interfaces between these tools and the databases created for the PPG; and 4. Information Sharing among the different components of this PPG and with the scientific community at large (dissemination). The Core will be organized around commercial technologies readily available for this purpose (e.g., MDL?s ISIS/Host and ISIS/Base; Apex for compound tracking and ChemBio & AssayExplorer for storage of pharmacological assays). The tools for Knowledge Discovery efforts within the PPG (e.g., data mining and statistical tools) will be accessed through the School?s Institute for Computational Biomedicine (ICB), to enable the analysis of large amounts of data and support the knowledge discovery process with an integrated environment where visualization, statistics and machine learning can be performed seamlessly. The Core will maintain web-based reports that will include HTML and PDF formatted reports for new compounds and screening results, as well as SDF files that contain structural information and can be queried locally. The Core will also develop interactive 3D models of bromodomain proteins where residues can be hyperlinked to either (i) data generated in the computational labs (Project #2), or (ii) ligands found to alter the contribution of the residues to the NMR spectrum of the protein. Such models will be integrated with the web interface.