Hi,

Wasn't the old Grig.org that burned down involved with NCI? I think I remember being involved in an NCI diversity set or something.

Research

Computer-Aided Drug Design

The Computer-Aided Drug Design (CADD) Group is a research unit within the Laboratory of Medicinal Chemistry (LMC) that employs, analyzes, and develops computer-based methods to aid in the drug discovery, design, and development projects of the LMC and other researchers at the NIH. We split our efforts about evenly between support-type projects and research projects initiated and conducted by CADD staff members

Increasingly, we are implementing projects, and making available resources developed by the CADD Group, in a Web-based manner. This innovation offers three advantages: (1) it frees all users, including the group members themselves, from platform restraints and the concomitant expenses for specific software/hardware, (2) it makes resources and results immediately available for sharing among all collaborators regardless of their location, and (3) at the same time, without additional effort, it helps further the mission of the NCI as a publicly funded institution by providing data and services to the public in the most economical way for both users and developers.

HIV Integrase. The second main interest of our group is HIV integrase (IN) as a drug development target. This enzyme catalyzes the integration of the viral DNA into the human DNA, which is an essential step in the viral replication cycle. HIV has been shown to develop rapid resistance to current inhibitors of protease and reverse transcriptase. Because there is no known analog for IN in human cells, IN is thought to be an ideal target for anti-AIDS drug discovery. NMR and/or x-ray crystallography techniques have determined the structures for the separate domains of HIV-1 IN. However, an experimental structure of the full-length protein remains unavailable. We have therefore initiated a project that aims to utilize all the currently available experimental results, structural, mechanistic, and otherwise, to build a model of the full-length HIV IN protein complexed with (the ends of) the viral DNA and, possibly, also with model stretches of host DNA. Using this model as a starting point, we plan to conduct 3D pharmacophore searches and docking studies with the goal of finding compounds that are potent in an assay using preintegration complexes of IN and DNA.


http://ccr.cancer.gov/staff/staff.asp?profileid=6282