The objective of this work is to establish and operate a Shared Research Resource to aid National Cancer Institute Investigators in computational structural molecular biology. Our goal is to introduce and provide a range of computational methods and expertise to support the research goals of these investigators. This will be accomplished by a variety of mechanisms, including direct collaboration, training and consultation, and development of improved methodologies and advanced user interfaces. We believe that this resource could serve as a prototype for similar expertise-sharing facilities. This resource will provide training and service-oriented research in computer-aided structural analysis and drug design. The Molecular Graphics Laboratory brings together a diverse collection of molecular docking, de novo drug design and structure prediction software that will be applied to research subjects of the resource users. Specific computational tasks will be studied quickly and efficiently by staff within the core resource, providing key structural results within weeks. Training and continuing support will be provided for researchers making use of the resource, allowing longer-range work to be performed within the user laboratory. Formal training workshops will provide training on the most popular modeling and simulation methods to the wider NCI community. This Resource will both accelerate and extend research in Cancer Biology for the NCI community.
