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Graph Kernels for Molecular Similarity
Molecular Informatics, 2010AbstractMolecular similarity measures are important for many cheminformatics applications like ligand‐based virtual screening and quantitative structure‐property relationships. Graph kernels are formal similarity measures defined directly on graphs, such as the (annotated) molecular structure graph. Graph kernels are positive semi‐definite functions, i.
Matthias Rupp, Gisbert Schneider
exaly +4 more sources
Journal of Chemical Information and Computer Sciences, 2001
Walks in molecular graphs and their counts for a long time have found applications in theoretical chemistry. These are based on the fact that the (i, j)-entry of the kth power of the adjacency matrix is equal to the number of walks starting at vertex i, ending at vertex j, and having length k. In recent papers (refs 13, 18, 19) the numbers of all walks
Ivan Gutman +2 more
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Walks in molecular graphs and their counts for a long time have found applications in theoretical chemistry. These are based on the fact that the (i, j)-entry of the kth power of the adjacency matrix is equal to the number of walks starting at vertex i, ending at vertex j, and having length k. In recent papers (refs 13, 18, 19) the numbers of all walks
Ivan Gutman +2 more
openaire +3 more sources
Current Computer Aided-Drug Design, 2011
Since the last half of the nineteenth century, molecular graphs have been present in several branches of chemistry. When used for molecular structure representation, they have been compared after mapping the corresponding graphs into mathematical objects. However, direct molecular comparison of molecular graphs is a research field less explored.
Jenny A, Melo, Edgar, Daza
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Since the last half of the nineteenth century, molecular graphs have been present in several branches of chemistry. When used for molecular structure representation, they have been compared after mapping the corresponding graphs into mathematical objects. However, direct molecular comparison of molecular graphs is a research field less explored.
Jenny A, Melo, Edgar, Daza
openaire +2 more sources
Chirality of Toroidal Molecular Graphs
Journal of Chemical Information and Modeling, 2005Symmetry properties of a class of toroidal molecular graphs, arising as covers of certain bipartite cubic Cayley graphs of dihedral groups, are studied. Although these symmetries make all vertices and all edges indistinguishable, they imply intrinsic chirality.
Klavdija Kutnar +2 more
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Molecular Electrostatic Potential as a Graph
Current Computer Aided-Drug Design, 2013We present several procedures to represent molecular electrostatic potential as a graph, based on the pattern of critical points and their neighborhood relations. This representation is used for the molecular electrostatic comparison, which is reduced to a comparison of tree-type graphs. Several methods to compare trees are also presented.
Edgar E, Daza, Julio, Maza, Raul, Torres
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