Molecular Informatics Core

The Molecular Informatics Core (MIC) facilitates sophisticated use of molecular structure information by providing access to databases, state-of-the-art software, and expert support for protein sequence and structure analysis, protein structure modeling, characterization of protein-ligand interactions, and virtual screening. The MIC staff assists researchers with the development and execution of computational strategies to address specific research questions. Working closely with other core facilities of the Experimental Therapeutics Institute (ETI) at Mount Sinai, in particular the Integrated Screening Core, the MIC will support target characterization, lead discovery, and lead optimization.

Target characterization services include:  protein structure modeling for target proteins, identification and prioritization of ligand binding sites in protein structures, and modeling of protein-ligand complexes.  In the area of lead discovery the MIC offers small-molecule virtual screening and docking, including high-throughput computational screening of small-molecule libraries, containing more than 4,000,000 compounds, against experimental and predicted target protein structures; construction of targeted libraries for HT chemical screening based on virtual screening results; targeted docking of selected compounds into experimental and predicted target protein structures.  For lead optimization the MIC offers services to model and characterize protein-ligand interactions, identification of affinity and selectivity determining residues in the target protein, and support for structure-based refinement of protein-ligand interactions to enhance affinity and selectivity.

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Last Update:  March 22, 2012


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Molecular Informatics Core [PDF]