Results 21 to 30 of about 908,779 (266)
Molecular cartooning with knowledge graphs
Frontiers in Bioinformatics, 2022 Molecular “cartoons,” such as pathway diagrams, provide a visual summary of biomedical research results and hypotheses. Their ubiquitous appearance within the literature indicates their universal application in mechanistic communication. A recent survey of pathway diagrams identified 64,643 pathway figures published between 1995 and 2019 with 1,112,551
Brook E. Santangelo +3 more
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Linear representation of graphs: applications to molecular graphs
Match - Communications in Mathematical and in Computer Chemistry, 2022 Abstract In this article we build a linear representation starting from a multigraph; this allows us to give an algebraic view of the multi-graph we are studying. We show that two isomorphic multi-graphs give equivalent representations ; conversely two equivalent representations give isomorphic multigraphs.
Ashrafi, Ali +2 more
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Molecular similarity for machine learning in drug development : poster presentation [PDF]
, 2008 Poster presentation In pharmaceutical research and drug development, machine learning methods play an important role in virtual screening and ADME/Tox prediction.
Proschak, Ewgenij +2 more
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Constructing NSSD Molecular Graphs
Croatica Chemica Acta, 2016 A graph is said to be non-singular if it has no eigenvalue equal to zero; otherwise it is singular. Molecular graphs that are non-singular and also have the property that all subgraphs of them obtained by deleting a single vertex are themselves singular, known as NSSD graphs, are of importance in the theory of molecular π-electron conductors; NSSD ...
Gutman, Ivan +3 more
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Graph-based linear scaling electronic structure theory [PDF]
, 2016 We show how graph theory can be combined with quantum theory to calculate the electronic structure of large complex systems. The graph formalism is general and applicable to a broad range of electronic structure methods and materials, including ...
Bock, Nicolas +10 more
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Chemical applications of the Laplacian spectrum. VI On the largest Laplacian eigenvalue of alkanes [PDF]
Journal of the Serbian Chemical Society, 2002 The largest Lapacian eigenvalue µ1 of the molecular graph is a quantity important in the theory of the photoelectron spectra of saturated hydrocarbons.
Gutman Ivan +2 more
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Molecules, 2022 Entropy is a thermodynamic function in chemistry that reflects the randomness and disorder of molecules in a particular system or process based on the number of alternative configurations accessible to them.
Muhammad Usman Ghani +5 more
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Stochastic dynamics of model proteins on a directed graph [PDF]
, 2008 A method for reconstructing the energy landscape of simple polypeptidic chains is described. We show that we can construct an equivalent representation of the energy landscape by a suitable directed graph. Its topological and dynamical features are shown
Alessandro Torcini +12 more
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Testing the quality of molecular structure descriptors. Vertex-degree-based topological indices [PDF]
Journal of the Serbian Chemical Society, 2013 The correlation ability of 20 vertex-degree-based topological indices, occurring in the chemical literature, is tested for the case of standard heats of formation and normal boiling points of octane isomers. It is found that the correlation ability of
Gutman Ivan, Tošović Jelena
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Adversarial Learned Molecular Graph Inference and Generation
, 2020 Recent methods for generating novel molecules use graph representations of molecules and employ various forms of graph convolutional neural networks for inference.
Pölsterl, Sebastian +1 more
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