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As high throughput techniques in chemical synthesis and screening improve, more demands are placed on computer assisted design and virtual screening. Many of these computational methods require one or more three-dimensional conformations for molecules, creating a demand for a conformational analysis tool that can rapidly and robustly cover the low-energy(More)
We present an algorithm for the design of either combinatorial or discrete informative libraries. This approach is based on information theoretic techniques used extensively in coding theory. We have extended the information theoretic formalism to include an arbitrary number of property distribution constraints, such as Lipinski "drug-like" distributions.(More)
A number of interaction models and techniques have been designed and developed for using a 2D device to explore and/or deliver direct user manipulation of 3D objects presented on a 2D display. While existing approaches work well for rotating and translating self-contained objects, they are not effective enough in supporting dynamic manipulation of(More)
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