7,339 research outputs found
Scaffold searching: automated identification of similar ring systems for the design of combinatorial libraries
Rigid ring systems can be used to position receptor-binding functional groups in 3D space and they thus play an increasingly important role in the design of combinatorial libraries. This paper discusses the use of shape-similarity methods to identify ring systems that are structurally similar to, and aligned with, a user-defined target ring system. These systems can be used as alternative scaffolds for the construction of a combinatorial library
Link Prediction in Complex Networks: A Survey
Link prediction in complex networks has attracted increasing attention from
both physical and computer science communities. The algorithms can be used to
extract missing information, identify spurious interactions, evaluate network
evolving mechanisms, and so on. This article summaries recent progress about
link prediction algorithms, emphasizing on the contributions from physical
perspectives and approaches, such as the random-walk-based methods and the
maximum likelihood methods. We also introduce three typical applications:
reconstruction of networks, evaluation of network evolving mechanism and
classification of partially labelled networks. Finally, we introduce some
applications and outline future challenges of link prediction algorithms.Comment: 44 pages, 5 figure
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