A new computational method for the in situ generation of small molecules within the binding site of a protein is described. The method has been evaluated using two well-studied systems, dihydrofolate reductase and thymidylate synthase. The method has also been used to guide improvements to inhibitors of HIV-1 protease. One such improvement resulted in a compound selected for preclinical studies as an antiviral agent against AIDS.
We present a unified graph model for representing various layout and routing problems in VLSI design, such as PLA folding, gate matrix layout, and channel routing. We introduce an algorithm for folding a Weinberger array. This is a generalization of PLA folding, and is equivalent to channel routing. As a part of this algorithm, we give a graph labeling procedure which generalizes the well known topological sorting algorithm for directed acyclic graphs.inputs outputs -
scite is a Brooklyn-based organization that helps researchers better discover and understand research articles through Smart Citations–citations that display the context of the citation and describe whether the article provides supporting or contrasting evidence. scite is used by students and researchers from around the world and is funded in part by the National Science Foundation and the National Institute on Drug Abuse of the National Institutes of Health.