The Structure-Based Drug Discovery Core (formerly known as the Molecular Informatics Core) facilitates sophisticated use of molecular structure information for the discovery of small-molecule ligands for proteins. The main aim of the SBDD Core is to reduce the time and cost necessary for Mount Sinai researchers to discover lead compounds that modulate the function of specific target proteins. At the same time, the SBDD Core services provide detailed structural information about protein-ligand interactions, which can be used to optimize these lead compounds.
The SBDD Core provides 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 Core's computational services allow screening of Mount Sinai's small-molecule libraries in the absence of a high-throughput assay, and also provide computational screening of larger libraries of millions of commercially available compounds. See Services for more details.
The SBDD Core works in close collaboration with other Cores of the Experimental Therapeutics Insitute, in particular the Integrated Screening Core and the Medicinal Chemistry Core. These interactions facilitate the experimental validation and optimization of small-molecule compounds identified in computational screens.
For more information and to schedule a consultation contact Roberto Sanchez (E-Mail)