Ligand-based virtual screening using binary kernel discrimination

This paper discusses the use of a machine-learning technique called binary kernel discrimination (BKD) for virtual screening in drug- and pesticide-discovery programmes. BKD is compared with several other ligand-based tools for virtual screening in databases of 2D structures represented by fragment bit-strings, and is shown to provide an effective, and reasonably efficient, way of prioritising compounds for biological screening

Collective Construction of 2D Block Structures with Holes

In this paper we present algorithms for collective construction systems in which a large number of autonomous mobile robots trans- port modular building elements to construct a desired structure. We focus on building block structures subject to some physical constraints that restrict the order in which the blocks may be attached to the structure. Specifically, we determine a partial ordering on the blocks such that if they are attached in accordance with this ordering, then (i) the structure is a single, connected piece at all intermediate stages of construction, and (ii) no block is attached between two other previously attached blocks, since such a space is too narrow for a robot to maneuver a block into it. Previous work has consider this problem for building 2D structures without holes. Here we extend this work to 2D structures with holes. We accomplish this by modeling the problem as a graph orientation problem and describe an O(n^2) algorithm for solving it. We also describe how this partial ordering may be used in a distributed fashion by the robots to coordinate their actions during the building process.Comment: 13 pages, 3 figure