Results 11 to 20 of about 446,524 (307)
Molecules, 2022 The treatment of complex diseases by using multiple drugs has become popular. However, drug-drug interactions (DDI) may give rise to the risk of unanticipated adverse effects and even unknown toxicity.
Yue-Hua Feng, Shao-Wu Zhang
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Системный анализ и прикладная информатика, 2023 The user's interface «Nomenclature Generator» for extraction of the chemical structure information from the systematic name of organic compound represented according to IUPAC nomenclature is developed at the All-Russian Institute for Scientific and ...
L. A. Grigoryan
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Angewandte Chemie International Edition, 2017 AbstractWe present a self‐assembled template that consists of tetraphenylmethane derivatives and adopts a periodic lateral arrangement on a Au(111) surface with acetyl groups sticking out of the molecular film. By using the tip of a scanning tunneling microscope, these acetyl groups can be removed in a spatially controlled way without significantly ...
Marcin Lindner +5 more
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An estimation of HOMO–LUMO gap for a class of molecular graphs
Main Group Metal Chemistry, 2022 For any simple connected graph G of order n, having eigen spectrum μ 1 ≥ μ 2 ≥ ⋯ ≥ μ n with middle eigenvalues μ H and μ L, where H = ⌊(n + 1)/2⌋ and L = ⌈(n + 1)/2⌉, the HOMO ...
Hameed Saira +3 more
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Graphs in molecular biology [PDF]
BMC Bioinformatics, 2007 Graph theoretical concepts are useful for the description and analysis of interactions and relationships in biological systems. We give a brief introduction into some of the concepts and their areas of application in molecular biology. We discuss software that is available through the Bioconductor project and present a simple example application to the
Falcon Seth +4 more
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Graph Networks for Molecular Design [PDF]
Machine Learning: Science and Technology, 2020 Deep learning methods applied to chemistry can be used to accelerate the discovery of new molecules. This work introduces GraphINVENT, a platform developed for graph-based molecular design using graph neural networks (GNNs). GraphINVENT uses a tiered deep neural network architecture to probabilistically generate new molecules a single bond at a time ...
Rocío Mercado +6 more
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Exploring Graph Traversal Algorithms in Graph-Based Molecular Generation [PDF]
Journal of Chemical Information and Modeling, 2021 Here we explore the impact of different graph traversal algorithms on molecular graph generation. We do this by training a graph-based deep molecular generative model to build structures using a node order determined via either a breadth- or depth-first search algorithm.
Rocío Mercado +2 more
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Relating Estrada index with spectral radius [PDF]
Journal of the Serbian Chemical Society, 2007 The Estrada index EE is a recently proposed molecular structure-descriptor, used in the modeling of certain features of the 3D structure of organic molecules, in particular of the degree of folding of proteins and other long-chain biopolymers.
IVAN GUTMAN +4 more
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A graph theoretical approach to cis/trans isomerism [PDF]
Journal of the Serbian Chemical Society, 2014 A simple graph-theory-based model is put forward, by means of which it is possible to express the energy difference between geometrically non-equivalent forms of a conjugated polyene.
Furtula Boris +2 more
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Expressions for Mostar and weighted Mostar invariants in a chemical structure
Main Group Metal Chemistry, 2022 The bond-additive topological invariants are largely employed to recognize the characteristics of chemical graphs. They provide quantitative measures of peripheral shapes of molecules and attract considerable attention, both in the context of complex ...
Krishnan Sathish +2 more
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