Condorcet and borda count fusion method for ligand-based virtual screening

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Condorcet and borda count fusion method for ligand-based virtual screening

BACKGROUND It is known that any individual similarity measure will not always give the best recall of active molecule structure for all types of activity classes. Recently, the effectiveness of ligand-based virtual screening approaches can be enhanced by using data fusion. Data fusion can be implemented using two different approaches: group fusion and similarity fusion. Similarity fusion involv...

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Computational methods in drug discovery have increasingly gained attention of researchers within the last decades, as the tools for facilitating drug discovery process, for it allow rapid screening of huge databases , the ligand-abased virtual screening (LBVS) methods continue to be developed and improved as one of the important tool of drug discovery process ,and it is become one of the most i...

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Restricted Manipulation in Iterative Voting: Condorcet Efficiency and Borda Score

In collective decision making, where a voting rule is used to take a collective decision among a group of agents, manipulation by one or more agents is usually considered negative behavior to be avoided, or at least to be made computationally difficult for the agents to perform. However, there are scenarios in which a restricted form of manipulation can instead be beneficial. In this paper we c...

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The use of virtual screening has become increasingly central to the drug development pipeline, with ligand-based virtual screening used to screen databases of compounds to predict their bioactivity against a target. These databases can only represent a small fraction of chemical space, and this paper describes a method of exploring synthetic space by applying virtual reactions to promising comp...

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Non-manipulable domains for the Borda count

We characterize the preference domains on which the Borda count satisfies Arrow’s “independence of irrelevant alternatives” condition. Under a weak richness condition, these domains are obtained by fixing one preference ordering and including all its cyclic permutations (“Condorcet cycles”). We then ask on which domains the Borda count is non-manipulable. It turns out that it is non-manipulable...

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ژورنال

عنوان ژورنال: Journal of Cheminformatics

سال: 2014

ISSN: 1758-2946

DOI: 10.1186/1758-2946-6-19