Gwyn S. Skone

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Virtual screening is an important resource in the drug discovery community, of which protein-ligand docking is a significant part. Much software has been developed for this purpose, largely by biochemists and those in related disciplines, who pursue ever more accurate representations of molecular interactions. The resulting tools, however, are very(More)
The field of protein structure representation and manipulation has received a great amount of interest during the past fifteen years. Research has come from the biochemical, medical, and physical sciences, in particular for the development of rational drug discovery methods. One of the most significant problems is that of docking: identifying automatically(More)
Much work has been done on algorithms for structure-based drug modeling in silico, and almost all these systems have a core need for three-dimensional geometric models. The manipulation of these models, particularly their transformation from one position to another, is a substantial computational task with design questions of its own. Solid body rotation is(More)
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