CLIP: similarity searching of 3D databases using clique detection. This paper describes a program for 3D similarity searching, called CLIP (for Candidate Ligand Identification Program), that uses the Bron-Kerbosch clique detection algorithm to find those structures in a file that have large structures in common with a target structure. Structures are characterized by the geometric arrangement of pharmacophore points and the similarity between two structures calculated using modifications of the Simpson and Tanimoto association coefficients. This modification takes into account the fact that a distance tolerance is required to ensure that pairs of interatomic distances can be regarded as equivalent during the clique-construction stage of the matching algorithm. Experiments with HIV assay data demonstrate the effectiveness and the efficiency of this approach to virtual screening.
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References in zbMATH (referenced in 5 articles )
Showing results 1 to 5 of 5.
- Kiviluoto, Lasse; Östergård, Patric R.J.; Vaskelainen, Vesa P.: Algorithms for finding maximum transitive subtournaments (2016)
- Engau, Alexander; Anjos, Miguel F.; Bomze, Immanuel: Constraint selection in a build-up interior-point cutting-plane method for solving relaxations of the stable-set problem (2013)
- Li, Shuchao; Zhang, Huihui; Zhang, Xiaoyan: Maximal independent sets in bipartite graphs with at least one cycle (2013)
- Jou, Min-Jen: The second largest number of maximal independent sets in connected graphs with at most one cycle (2012)
- Butenko, S.; Wilhelm, W.E.: Clique-detection models in computational biochemistry and genomics (2006)